[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

C20H25Cl2N3O4 — CID 90185232

IUPAC[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNC(=O)O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C20H25Cl2N3O4/c1-12(26)24-6-4-13(5-7-24)19(27)25-10-15(9-23-20(28)29)16(11-25)14-2-3-17(21)18(22)8-14/h2-3,8,13,15-16,23H,4-7,9-11H2,1H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyKNJSQEIXCIWPKI-HOTGVXAUSA-N
MW442.34 g/mol
LogP3.06
Rot. Bonds4

About [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid

[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185232) has the molecular formula C20H25Cl2N3O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID90185232
Molecular FormulaC20H25Cl2N3O4
Molecular Weight442.34 g/mol
Exact Mass441.12
IUPAC Name[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNC(=O)O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C20H25Cl2N3O4/c1-12(26)24-6-4-13(5-7-24)19(27)25-10-15(9-23-20(28)29)16(11-25)14-2-3-17(21)18(22)8-14/h2-3,8,13,15-16,23H,4-7,9-11H2,1H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyKNJSQEIXCIWPKI-HOTGVXAUSA-N
XLogP3.06
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185205
[(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-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185305
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185271
[(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
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 163935798

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 90185232) is [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is CC(=O)N1CCC(C(=O)N2C[C@H](CNC(=O)O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is KNJSQEIXCIWPKI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4/c1-12(26)24-6-4-13(5-7-24)19(27)25-10-15(9-23-20(28)29)16(11-25)14-2-3-17(21)18(22)8-14/h2-3,8,13,15-16,23H,4-7,9-11H2,1H3,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 442.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).