ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C22H32N2O6 — CID 76528970

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyRDLVGFZRIZTRQM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.54
Rot. Bonds6

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 76528970) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID76528970
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyRDLVGFZRIZTRQM-UHFFFAOYSA-N
XLogP3.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 87589848
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
CID 68591844
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 76528970) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is RDLVGFZRIZTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 76528970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).