(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid

C22H21NO4 — CID 10498932

IUPAC(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,6-10,12,18-20H,5,11,13H2,(H,23,26)(H,24,25)/t18-,20+/m0/s1
InChIKeyOTYJADWWVDSUOQ-AZUAARDMSA-N
MW363.41 g/mol
LogP3.94
Rot. Bonds4

About (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid

(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 10498932) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID10498932
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,6-10,12,18-20H,5,11,13H2,(H,23,26)(H,24,25)/t18-,20+/m0/s1
InChIKeyOTYJADWWVDSUOQ-AZUAARDMSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-3-ene-1-carboxylic acid
CID 39345638
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
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
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124935093
(1S,2S,3R,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,2R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 127239798
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 165485531
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid (CID 10498932) is (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid is O=C(N[C@@H]1C=CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OTYJADWWVDSUOQ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,6-10,12,18-20H,5,11,13H2,(H,23,26)(H,24,25)/t18-,20+/m0/s1.
What are the key properties of (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid?
(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10498932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).