[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

C25H29ClN4O4 — CID 90185271

IUPAC[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C25H29ClN4O4/c1-16(31)19-4-7-23(27-12-19)29-10-8-18(9-11-29)24(32)30-14-20(13-28-25(33)34)22(15-30)17-2-5-21(26)6-3-17/h2-7,12,18,20,22,28H,8-11,13-15H2,1H3,(H,33,34)/t20-,22-/m0/s1
InChIKeyBWJLROZDZJHHAP-UNMCSNQZSA-N
MW484.98 g/mol
LogP3.66
Rot. Bonds6

About [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185271) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID90185271
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C25H29ClN4O4/c1-16(31)19-4-7-23(27-12-19)29-10-8-18(9-11-29)24(32)30-14-20(13-28-25(33)34)22(15-30)17-2-5-21(26)6-3-17/h2-7,12,18,20,22,28H,8-11,13-15H2,1H3,(H,33,34)/t20-,22-/m0/s1
InChIKeyBWJLROZDZJHHAP-UNMCSNQZSA-N
XLogP3.66
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid with MolForge

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Related Compounds

[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185504
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185558
[(3S,4R)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185326
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
CID 163719789
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 90185592
[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185205
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67233823
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
CID 118242224

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 90185271) is [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is CC(=O)c1ccc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1.
What is the InChIKey of [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is BWJLROZDZJHHAP-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-16(31)19-4-7-23(27-12-19)29-10-8-18(9-11-29)24(32)30-14-20(13-28-25(33)34)22(15-30)17-2-5-21(26)6-3-17/h2-7,12,18,20,22,28H,8-11,13-15H2,1H3,(H,33,34)/t20-,22-/m0/s1.
What are the key properties of [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 484.98 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).