1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid

C27H28N2O6 — CID 178198658

IUPAC1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(O)(C(=O)O)C3)C[C@@H]21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O6/c30-24(29-13-27(34,14-29)25(31)32)16-9-15-11-23(21(15)10-16)28-26(33)35-12-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-23,34H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,21-,23+/m0/s1
InChIKeyUROOIKFZVDJNEH-MMGNYAMZSA-N
MW476.53 g/mol
LogP2.60
Rot. Bonds5

About 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid

1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid (PubChem CID 178198658) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
PubChem CID178198658
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(O)(C(=O)O)C3)C[C@@H]21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O6/c30-24(29-13-27(34,14-29)25(31)32)16-9-15-11-23(21(15)10-16)28-26(33)35-12-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-23,34H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,21-,23+/m0/s1
InChIKeyUROOIKFZVDJNEH-MMGNYAMZSA-N
XLogP2.60
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
CID 178193577
(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
CID 178192892
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178193725
(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178198863
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 165468018
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178191859
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 178195889

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The IUPAC name of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid (CID 178198658) is 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid is O=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(O)(C(=O)O)C3)C[C@@H]21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid?
The InChIKey is UROOIKFZVDJNEH-MMGNYAMZSA-N. The full InChI is InChI=1S/C27H28N2O6/c30-24(29-13-27(34,14-29)25(31)32)16-9-15-11-23(21(15)10-16)28-26(33)35-12-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-23,34H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,21-,23+/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid?
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid is sourced from PubChem (CID 178198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).