[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride

C18H25ClN2O — CID 118304880

IUPAC[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc([C@@H]2C[C@H]2NCC2CC2)c1)N1CCCC1
InChIInChI=1S/C18H24N2O.ClH/c21-18(20-8-1-2-9-20)15-5-3-4-14(10-15)16-11-17(16)19-12-13-6-7-13;/h3-5,10,13,16-17,19H,1-2,6-9,11-12H2;1H/t16-,17+;/m0./s1
InChIKeyWNVZKLYBIFDKIE-MCJVGQIASA-N
MW320.86 g/mol
LogP3.20
Rot. Bonds5

About [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride

[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 118304880) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID118304880
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc([C@@H]2C[C@H]2NCC2CC2)c1)N1CCCC1
InChIInChI=1S/C18H24N2O.ClH/c21-18(20-8-1-2-9-20)15-5-3-4-14(10-15)16-11-17(16)19-12-13-6-7-13;/h3-5,10,13,16-17,19H,1-2,6-9,11-12H2;1H/t16-,17+;/m0./s1
InChIKeyWNVZKLYBIFDKIE-MCJVGQIASA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(4-fluoropiperidin-1-yl)methanone
CID 171343910
2-cyclopentyl-1-[3-[2-(oxan-4-ylmethylamino)cyclopropyl]phenyl]ethanone
CID 159215785
N-(1-benzylpiperidin-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304068
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
N-(1-benzylpyrrolidin-3-yl)-3-[2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304729
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118305032
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263
piperidin-1-yl-(3-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654432
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 118304880) is [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride is Cl.O=C(c1cccc([C@@H]2C[C@H]2NCC2CC2)c1)N1CCCC1.
What is the InChIKey of [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is WNVZKLYBIFDKIE-MCJVGQIASA-N. The full InChI is InChI=1S/C18H24N2O.ClH/c21-18(20-8-1-2-9-20)15-5-3-4-14(10-15)16-11-17(16)19-12-13-6-7-13;/h3-5,10,13,16-17,19H,1-2,6-9,11-12H2;1H/t16-,17+;/m0./s1.
What are the key properties of [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride?
[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 320.86 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 118304880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).