(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid

C27H34N2O4 — CID 24822445

IUPAC(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCN1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C27H34N2O4/c1-2-3-4-5-10-15-29-17-19(16-25(29)26(30)31)28-27(32)33-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h6-9,11-14,19,24-25H,2-5,10,15-18H2,1H3,(H,28,32)(H,30,31)/t19-,25-/m0/s1
InChIKeyHKQFXBXEQVIRQR-DFBJGRDBSA-N
MW450.58 g/mol
LogP5.02
Rot. Bonds10

About (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid (PubChem CID 24822445) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid
PubChem CID24822445
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCN1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C27H34N2O4/c1-2-3-4-5-10-15-29-17-19(16-25(29)26(30)31)28-27(32)33-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h6-9,11-14,19,24-25H,2-5,10,15-18H2,1H3,(H,28,32)(H,30,31)/t19-,25-/m0/s1
InChIKeyHKQFXBXEQVIRQR-DFBJGRDBSA-N
XLogP5.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
(2S,5S,6R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-propyloxane-2-carboxylic acid
CID 11036994
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994
9H-fluoren-9-ylmethyl N-[(1S,3R)-3-(bromomethyl)cyclopentyl]carbamate
CID 167727172

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid (CID 24822445) is (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid is CCCCCCCN1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid?
The InChIKey is HKQFXBXEQVIRQR-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-2-3-4-5-10-15-29-17-19(16-25(29)26(30)31)28-27(32)33-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h6-9,11-14,19,24-25H,2-5,10,15-18H2,1H3,(H,28,32)(H,30,31)/t19-,25-/m0/s1.
What are the key properties of (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24822445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).