(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid

C18H24N2O5 — CID 120979628

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H24N2O5/c1-10(2)15(19-16(21)14-4-3-7-25-14)17(22)20-8-12(11-5-6-11)13(9-20)18(23)24/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,19,21)(H,23,24)/t12-,13+,15?/m1/s1
InChIKeyQSCVYYAOJHMORY-NEJHNUGDSA-N
MW348.40 g/mol
LogP1.60
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979628) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120979628
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H24N2O5/c1-10(2)15(19-16(21)14-4-3-7-25-14)17(22)20-8-12(11-5-6-11)13(9-20)18(23)24/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,19,21)(H,23,24)/t12-,13+,15?/m1/s1
InChIKeyQSCVYYAOJHMORY-NEJHNUGDSA-N
XLogP1.60
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950087
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
(3R,4R)-4-cyclopropyl-1-[3-(furan-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978207
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide;hydrochloride
CID 119546608
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120814575
N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 119398584
N-[3-methyl-1-oxo-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]furan-2-carboxamide
CID 53023537
1-[2-(furan-2-carbonylamino)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119401
(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120979034
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
(3S)-1-[2-(furan-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 81120339
1-[2-(furan-2-carbonylamino)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083894

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid (CID 120979628) is (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid is CC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QSCVYYAOJHMORY-NEJHNUGDSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-10(2)15(19-16(21)14-4-3-7-25-14)17(22)20-8-12(11-5-6-11)13(9-20)18(23)24/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,19,21)(H,23,24)/t12-,13+,15?/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).