methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C25H39ClN4O4 — CID 68713785

IUPACmethyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H]2CNC[C@H]2CC(C)C)C1
InChIInChI=1S/C25H39ClN4O4/c1-17(2)12-20-14-27-15-22(20)29-24(31)30-10-5-7-19(16-30)23(18-6-4-8-21(26)13-18)34-11-9-28-25(32)33-3/h4,6,8,13,17,19-20,22-23,27H,5,7,9-12,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,22+,23?/m1/s1
InChIKeyMJIHINUTRWAYGL-QYIWCAKRSA-N
MW495.06 g/mol
LogP3.81
Rot. Bonds9

About methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68713785) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID68713785
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Namemethyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H]2CNC[C@H]2CC(C)C)C1
InChIInChI=1S/C25H39ClN4O4/c1-17(2)12-20-14-27-15-22(20)29-24(31)30-10-5-7-19(16-30)23(18-6-4-8-21(26)13-18)34-11-9-28-25(32)33-3/h4,6,8,13,17,19-20,22-23,27H,5,7,9-12,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,22+,23?/m1/s1
InChIKeyMJIHINUTRWAYGL-QYIWCAKRSA-N
XLogP3.81
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68713785) is methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCOC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H]2CNC[C@H]2CC(C)C)C1.
What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is MJIHINUTRWAYGL-QYIWCAKRSA-N. The full InChI is InChI=1S/C25H39ClN4O4/c1-17(2)12-20-14-27-15-22(20)29-24(31)30-10-5-7-19(16-30)23(18-6-4-8-21(26)13-18)34-11-9-28-25(32)33-3/h4,6,8,13,17,19-20,22-23,27H,5,7,9-12,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,22+,23?/m1/s1.
What are the key properties of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 495.06 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).