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

C22H29Cl2N3O3 — CID 90185205

IUPAC[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2N3O3/c23-19-4-3-16(9-20(19)24)18-13-27(12-17(18)10-25-22(29)30)21(28)15-5-7-26(8-6-15)11-14-1-2-14/h3-4,9,14-15,17-18,25H,1-2,5-8,10-13H2,(H,29,30)/t17-,18-/m1/s1
InChIKeyHPGKNYIXSVSYRR-QZTJIDSGSA-N
MW454.40 g/mol
LogP3.92
Rot. Bonds6

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

[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185205) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID90185205
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Name[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2N3O3/c23-19-4-3-16(9-20(19)24)18-13-27(12-17(18)10-25-22(29)30)21(28)15-5-7-26(8-6-15)11-14-1-2-14/h3-4,9,14-15,17-18,25H,1-2,5-8,10-13H2,(H,29,30)/t17-,18-/m1/s1
InChIKeyHPGKNYIXSVSYRR-QZTJIDSGSA-N
XLogP3.92
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid with MolForge

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Related Compounds

[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
[(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)-4-(4-chlorophenyl)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185326
butyl N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244852
N-[1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 67025691
N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 58009170
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185558
2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87434399
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185271
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 90185205) is [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is HPGKNYIXSVSYRR-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3/c23-19-4-3-16(9-20(19)24)18-13-27(12-17(18)10-25-22(29)30)21(28)15-5-7-26(8-6-15)11-14-1-2-14/h3-4,9,14-15,17-18,25H,1-2,5-8,10-13H2,(H,29,30)/t17-,18-/m1/s1.
What are the key properties of [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid?
[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 454.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).