acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide

C18H26N2O4 — CID 154908138

IUPACacetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
SMILESCC(=O)O.Cc1ccc(C2(C(=O)N[C@H]3CNCC[C@H]3O)CC2)cc1
InChIInChI=1S/C16H22N2O2.C2H4O2/c1-11-2-4-12(5-3-11)16(7-8-16)15(20)18-13-10-17-9-6-14(13)19;1-2(3)4/h2-5,13-14,17,19H,6-10H2,1H3,(H,18,20);1H3,(H,3,4)/t13-,14+;/m0./s1
InChIKeyCXKGIPPZCYJEBY-LMRHVHIWSA-N
MW334.42 g/mol
LogP0.96
Rot. Bonds3

About acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide

acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 154908138) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
PubChem CID154908138
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameacetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
SMILESCC(=O)O.Cc1ccc(C2(C(=O)N[C@H]3CNCC[C@H]3O)CC2)cc1
InChIInChI=1S/C16H22N2O2.C2H4O2/c1-11-2-4-12(5-3-11)16(7-8-16)15(20)18-13-10-17-9-6-14(13)19;1-2(3)4/h2-5,13-14,17,19H,6-10H2,1H3,(H,18,20);1H3,(H,3,4)/t13-,14+;/m0./s1
InChIKeyCXKGIPPZCYJEBY-LMRHVHIWSA-N
XLogP0.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide (CID 154908138) is acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide is CC(=O)O.Cc1ccc(C2(C(=O)N[C@H]3CNCC[C@H]3O)CC2)cc1.
What is the InChIKey of acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is CXKGIPPZCYJEBY-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H22N2O2.C2H4O2/c1-11-2-4-12(5-3-11)16(7-8-16)15(20)18-13-10-17-9-6-14(13)19;1-2(3)4/h2-5,13-14,17,19H,6-10H2,1H3,(H,18,20);1H3,(H,3,4)/t13-,14+;/m0./s1.
What are the key properties of acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide?
acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(3S,4R)-4-hydroxypiperidin-3-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 154908138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).