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

C21H31N3O2 — CID 44600843

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone
SMILESCc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16-5-2-8-18(13-16)26-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)17-6-3-7-17/h2,5,8,13,17,19-20,22H,3-4,6-7,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyXWPBSMSNECILFO-VQTJNVASSA-N
MW357.50 g/mol
LogP2.19
Rot. Bonds4

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44600843) 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-(3-methylphenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone
PubChem CID44600843
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone
SMILESCc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16-5-2-8-18(13-16)26-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)17-6-3-7-17/h2,5,8,13,17,19-20,22H,3-4,6-7,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyXWPBSMSNECILFO-VQTJNVASSA-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-(3-methylphenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone (CID 44600843) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone is Cc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is XWPBSMSNECILFO-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-5-2-8-18(13-16)26-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)17-6-3-7-17/h2,5,8,13,17,19-20,22H,3-4,6-7,9-12,14-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methylphenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-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-(3-methylphenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44600843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).