(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

C18H31N3O4 — CID 120952869

IUPAC(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C18H31N3O4/c1-12(2)8-19-18(25)20-6-4-5-14(10-20)7-16(22)21-9-13(3)15(11-21)17(23)24/h12-15H,4-11H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?,15-/m1/s1
InChIKeyALFUUOVQBNTXIZ-GIJJTGMTSA-N
MW353.46 g/mol
LogP1.63
Rot. Bonds5

About (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952869) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120952869
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C18H31N3O4/c1-12(2)8-19-18(25)20-6-4-5-14(10-20)7-16(22)21-9-13(3)15(11-21)17(23)24/h12-15H,4-11H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?,15-/m1/s1
InChIKeyALFUUOVQBNTXIZ-GIJJTGMTSA-N
XLogP1.63
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 119418872
2-[1-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217371
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
3-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 119664765
(3R)-N-(2-methylpropyl)-3-[2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 97073545
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
3-[2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 119482486
2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]-propan-2-ylamino]acetic acid
CID 119198157
3-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 120507437
1-[methyl-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120539836
(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid
CID 120615595
N-(2-methylpropyl)-3-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 119464761

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 120952869) is (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is CC(C)CNC(=O)N1CCCC(CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ALFUUOVQBNTXIZ-GIJJTGMTSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-12(2)8-19-18(25)20-6-4-5-14(10-20)7-16(22)21-9-13(3)15(11-21)17(23)24/h12-15H,4-11H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).