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

C21H31N3O2 — CID 46887923

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
SMILESCc1ccccc1O[C@@H]1CN[C@@H](C(=O)N2CCCN(C3CCC3)CC2)C1
InChIInChI=1S/C21H31N3O2/c1-16-6-2-3-9-20(16)26-18-14-19(22-15-18)21(25)24-11-5-10-23(12-13-24)17-7-4-8-17/h2-3,6,9,17-19,22H,4-5,7-8,10-15H2,1H3/t18-,19+/m0/s1
InChIKeyTVZNTCGLIHZEPH-RBUKOAKNSA-N
MW357.50 g/mol
LogP2.19
Rot. Bonds4

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone (PubChem CID 46887923) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
PubChem CID46887923
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
SMILESCc1ccccc1O[C@@H]1CN[C@@H](C(=O)N2CCCN(C3CCC3)CC2)C1
InChIInChI=1S/C21H31N3O2/c1-16-6-2-3-9-20(16)26-18-14-19(22-15-18)21(25)24-11-5-10-23(12-13-24)17-7-4-8-17/h2-3,6,9,17-19,22H,4-5,7-8,10-15H2,1H3/t18-,19+/m0/s1
InChIKeyTVZNTCGLIHZEPH-RBUKOAKNSA-N
XLogP2.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone (CID 46887923) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone is Cc1ccccc1O[C@@H]1CN[C@@H](C(=O)N2CCCN(C3CCC3)CC2)C1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is TVZNTCGLIHZEPH-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-6-2-3-9-20(16)26-18-14-19(22-15-18)21(25)24-11-5-10-23(12-13-24)17-7-4-8-17/h2-3,6,9,17-19,22H,4-5,7-8,10-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46887923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).