trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C16H29NO2 — CID 100852278

IUPACtrans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](C)C[C@@H](C)O)C1(C)C
InChIInChI=1S/C16H29NO2/c1-10(2)7-13-14(16(13,5)6)15(19)17-9-11(3)8-12(4)18/h7,11-14,18H,8-9H2,1-6H3,(H,17,19)/t11-,12+,13+,14+/m0/s1
InChIKeyCITMEHCPJYLYPW-REWJHTLYSA-N
MW267.41 g/mol
LogP2.75
Rot. Bonds6

About trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 100852278) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID100852278
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametrans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](C)C[C@@H](C)O)C1(C)C
InChIInChI=1S/C16H29NO2/c1-10(2)7-13-14(16(13,5)6)15(19)17-9-11(3)8-12(4)18/h7,11-14,18H,8-9H2,1-6H3,(H,17,19)/t11-,12+,13+,14+/m0/s1
InChIKeyCITMEHCPJYLYPW-REWJHTLYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.75
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-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 100852278) is trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](C)C[C@@H](C)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is CITMEHCPJYLYPW-REWJHTLYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-10(2)7-13-14(16(13,5)6)15(19)17-9-11(3)8-12(4)18/h7,11-14,18H,8-9H2,1-6H3,(H,17,19)/t11-,12+,13+,14+/m0/s1.
What are the key properties of trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 267.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 100852278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).