(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C27H34ClN3O3 — CID 118058054

IUPAC(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H34ClN3O3/c28-23-6-3-20(4-7-23)17-31-12-9-22(18-31)27(32)29-24(19-30-10-1-2-11-30)15-21-5-8-25-26(16-21)34-14-13-33-25/h3-8,16,22,24H,1-2,9-15,17-19H2,(H,29,32)/t22-,24+/m1/s1
InChIKeyZGWGTFZUFJHFFM-VWNXMTODSA-N
MW484.04 g/mol
LogP3.76
Rot. Bonds8

About (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058054) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058054
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H34ClN3O3/c28-23-6-3-20(4-7-23)17-31-12-9-22(18-31)27(32)29-24(19-30-10-1-2-11-30)15-21-5-8-25-26(16-21)34-14-13-33-25/h3-8,16,22,24H,1-2,9-15,17-19H2,(H,29,32)/t22-,24+/m1/s1
InChIKeyZGWGTFZUFJHFFM-VWNXMTODSA-N
XLogP3.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288526
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
(3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288537
1-(4-chlorophenyl)-N-[1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123839172
(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 134288513
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
N-[1-(4-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 133159220

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058054) is (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is ZGWGTFZUFJHFFM-VWNXMTODSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c28-23-6-3-20(4-7-23)17-31-12-9-22(18-31)27(32)29-24(19-30-10-1-2-11-30)15-21-5-8-25-26(16-21)34-14-13-33-25/h3-8,16,22,24H,1-2,9-15,17-19H2,(H,29,32)/t22-,24+/m1/s1.
What are the key properties of (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 484.04 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).