(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone

C20H29N3O2 — CID 91469408

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H29N3O2/c24-20(23-11-5-10-22(12-13-23)16-6-4-7-16)19-14-18(15-21-19)25-17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21H,4-7,10-15H2/t18-,19-/m0/s1
InChIKeyWKMFJKLQUIOKSZ-OALUTQOASA-N
MW343.47 g/mol
LogP1.88
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone (PubChem CID 91469408) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
PubChem CID91469408
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H29N3O2/c24-20(23-11-5-10-22(12-13-23)16-6-4-7-16)19-14-18(15-21-19)25-17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21H,4-7,10-15H2/t18-,19-/m0/s1
InChIKeyWKMFJKLQUIOKSZ-OALUTQOASA-N
XLogP1.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
CID 46887923
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
CID 44601156
[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 167832008
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034
(4-phenoxypiperidin-1-yl)-piperidin-2-ylmethanone
CID 60859991
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone;1H-pyridin-2-one
CID 143899427
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
CID 63151335
(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone (CID 91469408) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The InChIKey is WKMFJKLQUIOKSZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(23-11-5-10-22(12-13-23)16-6-4-7-16)19-14-18(15-21-19)25-17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21H,4-7,10-15H2/t18-,19-/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone has a molecular weight of 343.47 g/mol, XLogP of 1.88, 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)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 91469408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).