(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H27N3O3 — CID 146142170

IUPAC(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)CCNCC1
InChIInChI=1S/C16H27N3O3/c1-16(4-6-17-7-5-16)10-18-15(22)19-8-12(11-2-3-11)13(9-19)14(20)21/h11-13,17H,2-10H2,1H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyMTYQSVMBHMJOOC-QWHCGFSZSA-N
MW309.41 g/mol
LogP1.13
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 146142170) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID146142170
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(CNC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)CCNCC1
InChIInChI=1S/C16H27N3O3/c1-16(4-6-17-7-5-16)10-18-15(22)19-8-12(11-2-3-11)13(9-19)14(20)21/h11-13,17H,2-10H2,1H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyMTYQSVMBHMJOOC-QWHCGFSZSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylpiperidin-4-yl)methyl]morpholine-4-carboxamide
CID 113400569
N-[(4-methylpiperidin-4-yl)methyl]-4-(oxan-4-ylmethyl)piperazine-1-carboxamide
CID 128826057
N-[(4-methylpiperidin-4-yl)methyl]cycloheptanecarboxamide
CID 91660383
3-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018135
N-[(4-methylpiperidin-4-yl)methyl]cycloheptanecarboxamide;hydrochloride
CID 91660382
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3R,4R)-4-cyclopropyl-1-[1-(2-methylpropyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978017
4-methyl-1-[(1-propylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114101481
4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022397
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
CID 72837574

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 146142170) is (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1(CNC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)CCNCC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MTYQSVMBHMJOOC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(4-6-17-7-5-16)10-18-15(22)19-8-12(11-2-3-11)13(9-19)14(20)21/h11-13,17H,2-10H2,1H3,(H,18,22)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[(4-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146142170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).