[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride

C18H25ClN2O2 — CID 154578382

IUPAC[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccccc2OC2CCC2)C[C@H]1C1CC1
InChIInChI=1S/C18H24N2O2.ClH/c19-16-11-20(10-15(16)12-8-9-12)18(21)14-6-1-2-7-17(14)22-13-4-3-5-13;/h1-2,6-7,12-13,15-16H,3-5,8-11,19H2;1H/t15-,16+;/m0./s1
InChIKeySKTWNUYPPNLUSP-IDVLALEDSA-N
MW336.86 g/mol
LogP2.85
Rot. Bonds4

About [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride

[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride (PubChem CID 154578382) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride
PubChem CID154578382
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccccc2OC2CCC2)C[C@H]1C1CC1
InChIInChI=1S/C18H24N2O2.ClH/c19-16-11-20(10-15(16)12-8-9-12)18(21)14-6-1-2-7-17(14)22-13-4-3-5-13;/h1-2,6-7,12-13,15-16H,3-5,8-11,19H2;1H/t15-,16+;/m0./s1
InChIKeySKTWNUYPPNLUSP-IDVLALEDSA-N
XLogP2.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 133118283
(2-cyclopropyloxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 136542777
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-quinoxalin-5-ylmethanone
CID 133123200
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 156604160
1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75372240
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethoxyphenyl)methanone
CID 103576058
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 86815183
(2-cyclohexyloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125147466
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
(4-amino-3-methylpiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119592557
3-amino-1-(2-cyclobutyloxyphenyl)propan-1-one
CID 117312431
(2-cyclohexyloxyphenyl)-(2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 82038042

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride (CID 154578382) is [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccccc2OC2CCC2)C[C@H]1C1CC1.
What is the InChIKey of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride?
The InChIKey is SKTWNUYPPNLUSP-IDVLALEDSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c19-16-11-20(10-15(16)12-8-9-12)18(21)14-6-1-2-7-17(14)22-13-4-3-5-13;/h1-2,6-7,12-13,15-16H,3-5,8-11,19H2;1H/t15-,16+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-cyclobutyloxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 154578382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).