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

C27H28N2O5 — CID 178193577

IUPAC1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(C(=O)O)C3)C[C@@H]21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O5/c30-25(29-12-17(13-29)26(31)32)16-9-15-11-24(22(15)10-16)28-27(33)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-24H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,22-,24+/m0/s1
InChIKeyKOQRMCQZRJHYNY-QVNSNIRXSA-N
MW460.53 g/mol
LogP3.48
Rot. Bonds5

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

1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid (PubChem CID 178193577) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
PubChem CID178193577
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(C(=O)O)C3)C[C@@H]21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O5/c30-25(29-12-17(13-29)26(31)32)16-9-15-11-24(22(15)10-16)28-27(33)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-24H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,22-,24+/m0/s1
InChIKeyKOQRMCQZRJHYNY-QVNSNIRXSA-N
XLogP3.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178198658
(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178191859
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 165468018
(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
(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)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584

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]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid (CID 178193577) is 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-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]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid is O=C(N[C@@H]1C[C@@H]2CC(C(=O)N3CC(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]azetidine-3-carboxylic acid?
The InChIKey is KOQRMCQZRJHYNY-QVNSNIRXSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-25(29-12-17(13-29)26(31)32)16-9-15-11-24(22(15)10-16)28-27(33)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-24H,9-14H2,(H,28,33)(H,31,32)/t15-,16?,22-,24+/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid?
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]azetidine-3-carboxylic acid is sourced from PubChem (CID 178193577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).