[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

C20H28ClN3O2 — CID 46887993

IUPAC[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m0/s1
InChIKeyCYVDMGAAGFJWCN-RBUKOAKNSA-N
MW377.92 g/mol
LogP2.54
Rot. Bonds4

About [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (PubChem CID 46887993) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
PubChem CID46887993
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m0/s1
InChIKeyCYVDMGAAGFJWCN-RBUKOAKNSA-N
XLogP2.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (CID 46887993) is [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is O=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CYVDMGAAGFJWCN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c21-15-4-1-7-17(12-15)26-18-13-19(22-14-18)20(25)24-9-3-8-23(10-11-24)16-5-2-6-16/h1,4,7,12,16,18-19,22H,2-3,5-6,8-11,13-14H2/t18-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
[(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone has a molecular weight of 377.92 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(3-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 46887993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).