(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

C28H30N2O5 — CID 178194929

IUPAC(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2C=CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@]1(C)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-17-14-30(16-28(17,2)26(32)33)25(31)18-11-12-19(13-18)29-27(34)35-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,17-19,24H,13-16H2,1-2H3,(H,29,34)(H,32,33)/t17-,18?,19?,28-/m0/s1
InChIKeyOKFJLCGYPSHDBK-GBHFIZDQSA-N
MW474.56 g/mol
LogP4.04
Rot. Bonds5

About (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 178194929) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID178194929
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2C=CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@]1(C)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-17-14-30(16-28(17,2)26(32)33)25(31)18-11-12-19(13-18)29-27(34)35-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,17-19,24H,13-16H2,1-2H3,(H,29,34)(H,32,33)/t17-,18?,19?,28-/m0/s1
InChIKeyOKFJLCGYPSHDBK-GBHFIZDQSA-N
XLogP4.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178191337
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178198526
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193214
(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193229
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
CID 165471465
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid
CID 165485651
(3R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-2,2,6,6-tetramethylpiperidine-3-carboxylic acid
CID 46781668
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 178194929) is (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is C[C@H]1CN(C(=O)C2C=CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@]1(C)C(=O)O.
What is the InChIKey of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is OKFJLCGYPSHDBK-GBHFIZDQSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-17-14-30(16-28(17,2)26(32)33)25(31)18-11-12-19(13-18)29-27(34)35-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,17-19,24H,13-16H2,1-2H3,(H,29,34)(H,32,33)/t17-,18?,19?,28-/m0/s1.
What are the key properties of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178194929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).