trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C18H31NO2 — CID 99809438

IUPACtrans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NCC2(O)CCCCCC2)C1(C)C
InChIInChI=1S/C18H31NO2/c1-13(2)11-14-15(17(14,3)4)16(20)19-12-18(21)9-7-5-6-8-10-18/h11,14-15,21H,5-10,12H2,1-4H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyMSAZSGBOMSTQMC-HUUCEWRRSA-N
MW293.45 g/mol
LogP3.43
Rot. Bonds4

About trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 99809438) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID99809438
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametrans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NCC2(O)CCCCCC2)C1(C)C
InChIInChI=1S/C18H31NO2/c1-13(2)11-14-15(17(14,3)4)16(20)19-12-18(21)9-7-5-6-8-10-18/h11,14-15,21H,5-10,12H2,1-4H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyMSAZSGBOMSTQMC-HUUCEWRRSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 99809438) is trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)NCC2(O)CCCCCC2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is MSAZSGBOMSTQMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13(2)11-14-15(17(14,3)4)16(20)19-12-18(21)9-7-5-6-8-10-18/h11,14-15,21H,5-10,12H2,1-4H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 293.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 99809438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).