(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

C46H42N2O8 — CID 127239798

IUPAC(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
SMILESO=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C23H21NO4/c2*25-22(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/h2*1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t2*13-,14+,20+,21-/m10/s1
InChIKeySQMZEJOTNOJTLH-OEFNFOLPSA-N
MW750.85 g/mol
LogP7.60
Rot. Bonds8

About (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

(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 (PubChem CID 127239798) has the molecular formula C46H42N2O8 and a molecular weight of 750.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127239798
Molecular FormulaC46H42N2O8
Molecular Weight750.85 g/mol
Exact Mass750.29
IUPAC Name(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
SMILESO=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C23H21NO4/c2*25-22(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/h2*1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t2*13-,14+,20+,21-/m10/s1
InChIKeySQMZEJOTNOJTLH-OEFNFOLPSA-N
XLogP7.60
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124935093
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2)OCC1c2ccccc2-c2ccccc21.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 (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?
The InChIKey is SQMZEJOTNOJTLH-OEFNFOLPSA-N. The full InChI is InChI=1S/2C23H21NO4/c2*25-22(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/h2*1-10,13-14,19-21H,11-12H2,(H,24,27)(H,25,26)/t2*13-,14+,20+,21-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 750.85 g/mol, XLogP of 7.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127239798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).