[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H37Cl2N3O5 — CID 67324842

IUPAC[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC[C@@H]1CCOC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H37Cl2N3O5/c1-27(8-9-27)25(35)33-10-5-19(6-11-33)24(34)28(32(2)26(36)38-16-18-7-12-37-15-18)17-31-14-21(28)20-3-4-22(29)23(30)13-20/h3-4,13,18-19,21,31H,5-12,14-17H2,1-2H3/t18-,21-,28+/m1/s1
InChIKeyJQQNBNZBNJEWDW-XZVJFGJNSA-N
MW566.53 g/mol
LogP4.13
Rot. Bonds7

About [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324842) has the molecular formula C28H37Cl2N3O5 and a molecular weight of 566.53 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324842
Molecular FormulaC28H37Cl2N3O5
Molecular Weight566.53 g/mol
Exact Mass565.21
IUPAC Name[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC[C@@H]1CCOC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H37Cl2N3O5/c1-27(8-9-27)25(35)33-10-5-19(6-11-33)24(34)28(32(2)26(36)38-16-18-7-12-37-15-18)17-31-14-21(28)20-3-4-22(29)23(30)13-20/h3-4,13,18-19,21,31H,5-12,14-17H2,1-2H3/t18-,21-,28+/m1/s1
InChIKeyJQQNBNZBNJEWDW-XZVJFGJNSA-N
XLogP4.13
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324842) is [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC[C@@H]1CCOC1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is JQQNBNZBNJEWDW-XZVJFGJNSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5/c1-27(8-9-27)25(35)33-10-5-19(6-11-33)24(34)28(32(2)26(36)38-16-18-7-12-37-15-18)17-31-14-21(28)20-3-4-22(29)23(30)13-20/h3-4,13,18-19,21,31H,5-12,14-17H2,1-2H3/t18-,21-,28+/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 566.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).