(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C16H24N2O4 — CID 120978735

IUPAC(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C1CC1
InChIInChI=1S/C16H24N2O4/c19-14(2-1-7-17-15(20)11-5-6-11)18-8-12(10-3-4-10)13(9-18)16(21)22/h10-13H,1-9H2,(H,17,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyXLWXAHWWWVXAKQ-OLZOCXBDSA-N
MW308.38 g/mol
LogP0.86
Rot. Bonds7

About (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978735) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978735
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C1CC1
InChIInChI=1S/C16H24N2O4/c19-14(2-1-7-17-15(20)11-5-6-11)18-8-12(10-3-4-10)13(9-18)16(21)22/h10-13H,1-9H2,(H,17,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyXLWXAHWWWVXAKQ-OLZOCXBDSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-[5-(dimethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 120980092
(3R,4R)-4-cyclopropyl-1-[3-(furan-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978207
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119636916
4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022397
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
N-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119623305
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120978126
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978735) is (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(NCCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C1CC1.
What is the InChIKey of (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is XLWXAHWWWVXAKQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N2O4/c19-14(2-1-7-17-15(20)11-5-6-11)18-8-12(10-3-4-10)13(9-18)16(21)22/h10-13H,1-9H2,(H,17,20)(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).