[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride

C23H29ClN2O4S — CID 87105945

IUPAC[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)Oc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H28N2O4S.ClH/c1-30(27,28)29-20-11-9-19(10-12-20)23(13-14-23)22(26)24-21(17-25-15-5-6-16-25)18-7-3-2-4-8-18;/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,24,26);1H/t21-;/m1./s1
InChIKeyRGBQFDZBYBEEEH-ZMBIFBSDSA-N
MW465.02 g/mol
LogP3.43
Rot. Bonds8

About [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride

[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride (PubChem CID 87105945) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride
PubChem CID87105945
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)Oc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H28N2O4S.ClH/c1-30(27,28)29-20-11-9-19(10-12-20)23(13-14-23)22(26)24-21(17-25-15-5-6-16-25)18-7-3-2-4-8-18;/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,24,26);1H/t21-;/m1./s1
InChIKeyRGBQFDZBYBEEEH-ZMBIFBSDSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;hydrochloride
CID 56648017
1-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66685345
1-[4-(methanesulfonamidomethyl)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56644810
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclohexane-1-carboxamide
CID 66692251
1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
CID 159270018
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;hydrochloride
CID 66692493
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
CID 157098147
1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
CID 157460625
1-(3-hydroxyphenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66684992
1-(3-phenylmethoxyphenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66685367
1-(3-methyl-2H-indazol-5-yl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56646634

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride?
The IUPAC name of [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride (CID 87105945) is [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride is CS(=O)(=O)Oc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride?
The InChIKey is RGBQFDZBYBEEEH-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H28N2O4S.ClH/c1-30(27,28)29-20-11-9-19(10-12-20)23(13-14-23)22(26)24-21(17-25-15-5-6-16-25)18-7-3-2-4-8-18;/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,24,26);1H/t21-;/m1./s1.
What are the key properties of [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride?
[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 87105945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).