(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H21NO4 — CID 124935093

IUPAC(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO4/c25-22(26)20-13-9-10-14(11-13)21(20)24-23(27)28-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t13-,14-,20+,21-/m0/s1
InChIKeyCGUNSQHMOYCPJU-FWSJURHISA-N
MW375.42 g/mol
LogP3.80
Rot. Bonds4

About (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124935093) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124935093
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO4/c25-22(26)20-13-9-10-14(11-13)21(20)24-23(27)28-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t13-,14-,20+,21-/m0/s1
InChIKeyCGUNSQHMOYCPJU-FWSJURHISA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.80
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

(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
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
2-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 165449157
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
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 102260015
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-3-ene-1-carboxylic acid
CID 39345638
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 10498932

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124935093) is (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CGUNSQHMOYCPJU-FWSJURHISA-N. The full InChI is InChI=1S/C23H21NO4/c25-22(26)20-13-9-10-14(11-13)21(20)24-23(27)28-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t13-,14-,20+,21-/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124935093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).