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

C23H28ClN5O4 — CID 90185558

IUPAC[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
SMILESCOc1cnc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C23H28ClN5O4/c1-33-19-11-25-22(26-12-19)28-8-6-16(7-9-28)21(30)29-13-17(10-27-23(31)32)20(14-29)15-2-4-18(24)5-3-15/h2-5,11-12,16-17,20,27H,6-10,13-14H2,1H3,(H,31,32)/t17-,20-/m0/s1
InChIKeyFJVGLRHSXJYOJO-PXNSSMCTSA-N
MW473.96 g/mol
LogP2.86
Rot. Bonds6

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

[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 90185558) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
PubChem CID90185558
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
SMILESCOc1cnc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1
InChIInChI=1S/C23H28ClN5O4/c1-33-19-11-25-22(26-12-19)28-8-6-16(7-9-28)21(30)29-13-17(10-27-23(31)32)20(14-29)15-2-4-18(24)5-3-15/h2-5,11-12,16-17,20,27H,6-10,13-14H2,1H3,(H,31,32)/t17-,20-/m0/s1
InChIKeyFJVGLRHSXJYOJO-PXNSSMCTSA-N
XLogP2.86
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-(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
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185504
[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185205
[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 67033431
[(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-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312
N-ethyl-1-(5-methoxypyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 134697949
1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 154883318
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234056
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 77252308

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid (CID 90185558) is [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid is COc1cnc(N2CCC(C(=O)N3C[C@H](CNC(=O)O)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is FJVGLRHSXJYOJO-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-33-19-11-25-22(26-12-19)28-8-6-16(7-9-28)21(30)29-13-17(10-27-23(31)32)20(14-29)15-2-4-18(24)5-3-15/h2-5,11-12,16-17,20,27H,6-10,13-14H2,1H3,(H,31,32)/t17-,20-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 473.96 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90185558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).