1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid

C27H30N2O6 — CID 178193725

IUPAC1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CC(O)(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c30-24(29-15-27(34,16-29)25(31)32)18-8-2-1-7-17(18)13-28-26(33)35-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23,34H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-/m0/s1
InChIKeyQGVSBJGQRWZWMK-ROUUACIJSA-N
MW478.55 g/mol
LogP2.99
Rot. Bonds6

About 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid

1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid (PubChem CID 178193725) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid
PubChem CID178193725
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CC(O)(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c30-24(29-15-27(34,16-29)25(31)32)18-8-2-1-7-17(18)13-28-26(33)35-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23,34H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-/m0/s1
InChIKeyQGVSBJGQRWZWMK-ROUUACIJSA-N
XLogP2.99
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 178192335
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
1-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 165468000
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 178191937
2-[(2R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178191195
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-3-methylpiperidine-3-carboxylic acid
CID 178195821
trans-(1S,2R)-2-[[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193712
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid (CID 178193725) is 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid is O=C(NC[C@@H]1CCCC[C@@H]1C(=O)N1CC(O)(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The InChIKey is QGVSBJGQRWZWMK-ROUUACIJSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-24(29-15-27(34,16-29)25(31)32)18-8-2-1-7-17(18)13-28-26(33)35-14-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,17-18,23,34H,1-2,7-8,13-16H2,(H,28,33)(H,31,32)/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid?
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid is sourced from PubChem (CID 178193725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).