methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate

C48H56N2O10 — CID 91060459

IUPACmethyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(OCc2ccccc2)C1.COC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC(OCc2ccccc2)C1
InChIInChI=1S/C29H29NO5.C19H27NO5/c1-33-27(31)29(16-15-21(17-29)34-18-20-9-3-2-4-10-20)30-28(32)35-19-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26;1-18(2,3)25-17(22)20-19(16(21)23-4)11-10-15(12-19)24-13-14-8-6-5-7-9-14/h2-14,21,26H,15-19H2,1H3,(H,30,32);5-9,15H,10-13H2,1-4H3,(H,20,22)
InChIKeyIQRQYAPGTFIBJL-UHFFFAOYSA-N
MW820.98 g/mol
LogP8.40
Rot. Bonds12

About methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate

methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate (PubChem CID 91060459) has the molecular formula C48H56N2O10 and a molecular weight of 820.98 g/mol. Its IUPAC name is methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate
PubChem CID91060459
Molecular FormulaC48H56N2O10
Molecular Weight820.98 g/mol
Exact Mass820.39
IUPAC Namemethyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(OCc2ccccc2)C1.COC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC(OCc2ccccc2)C1
InChIInChI=1S/C29H29NO5.C19H27NO5/c1-33-27(31)29(16-15-21(17-29)34-18-20-9-3-2-4-10-20)30-28(32)35-19-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26;1-18(2,3)25-17(22)20-19(16(21)23-4)11-10-15(12-19)24-13-14-8-6-5-7-9-14/h2-14,21,26H,15-19H2,1H3,(H,30,32);5-9,15H,10-13H2,1-4H3,(H,20,22)
InChIKeyIQRQYAPGTFIBJL-UHFFFAOYSA-N
XLogP8.40
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102385880
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 102581444
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171951058
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
9H-fluoren-9-ylmethyl 3-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936586
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616

Frequently Asked Questions

What is the IUPAC name of methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate (CID 91060459) is methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCC(OCc2ccccc2)C1.COC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC(OCc2ccccc2)C1.
What is the InChIKey of methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate?
The InChIKey is IQRQYAPGTFIBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5.C19H27NO5/c1-33-27(31)29(16-15-21(17-29)34-18-20-9-3-2-4-10-20)30-28(32)35-19-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26;1-18(2,3)25-17(22)20-19(16(21)23-4)11-10-15(12-19)24-13-14-8-6-5-7-9-14/h2-14,21,26H,15-19H2,1H3,(H,30,32);5-9,15H,10-13H2,1-4H3,(H,20,22).
What are the key properties of methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate?
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate has a molecular weight of 820.98 g/mol, XLogP of 8.40, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate is sourced from PubChem (CID 91060459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).