methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

C28H31N3O7 — CID 101271206

IUPACmethyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)NC(=O)OC(C)(C)C)oc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N3O7/c1-16(30-27(34)38-28(2,3)4)24-31-23(25(32)35-5)22(37-24)14-29-26(33)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21H,14-15H2,1-5H3,(H,29,33)(H,30,34)
InChIKeySXYBQHCBBPCMEG-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.09
Rot. Bonds7

About methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 101271206) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID101271206
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Namemethyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)NC(=O)OC(C)(C)C)oc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N3O7/c1-16(30-27(34)38-28(2,3)4)24-31-23(25(32)35-5)22(37-24)14-29-26(33)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21H,14-15H2,1-5H3,(H,29,33)(H,30,34)
InChIKeySXYBQHCBBPCMEG-UHFFFAOYSA-N
XLogP5.09
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
9H-fluoren-9-ylmethyl N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 134259383
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
CID 139228477
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (CID 101271206) is methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc(C(C)NC(=O)OC(C)(C)C)oc1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SXYBQHCBBPCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-16(30-27(34)38-28(2,3)4)24-31-23(25(32)35-5)22(37-24)14-29-26(33)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21H,14-15H2,1-5H3,(H,29,33)(H,30,34).
What are the key properties of methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 101271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).