(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C16H22N4O4 — CID 125147498

IUPAC(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccnc(N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)n1
InChIInChI=1S/C16H22N4O4/c1-24-13-4-7-17-16(18-13)19-9-5-11(6-10-19)14(21)20-8-2-3-12(20)15(22)23/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyBKNKADQPXDXPDV-LBPRGKRZSA-N
MW334.38 g/mol
LogP0.78
Rot. Bonds4

About (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 125147498) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID125147498
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccnc(N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)n1
InChIInChI=1S/C16H22N4O4/c1-24-13-4-7-17-16(18-13)19-9-5-11(6-10-19)14(21)20-8-2-3-12(20)15(22)23/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyBKNKADQPXDXPDV-LBPRGKRZSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
1-(4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 31968556
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
1-[(3R)-3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 95579755
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
N-tert-butyl-1-(4-methoxypyrimidin-2-yl)piperidine-3-carboxamide
CID 166600760
1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122047372
4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 166900843
1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758343
cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 56814584
1-(4-methoxypyrimidin-2-yl)-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120830016
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 125147498) is (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccnc(N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)n1.
What is the InChIKey of (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BKNKADQPXDXPDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-24-13-4-7-17-16(18-13)19-9-5-11(6-10-19)14(21)20-8-2-3-12(20)15(22)23/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125147498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).