N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C16H21NO2 — CID 104981049

IUPACN-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C16H21NO2/c1-2-11(9-18)17-16(19)15-13-8-7-10-5-3-4-6-12(10)14(13)15/h3-6,11,13-15,18H,2,7-9H2,1H3,(H,17,19)/t11-,13?,14?,15?/m0/s1
InChIKeyZAZYYWAWNTYEFZ-WXPVAWKNSA-N
MW259.35 g/mol
LogP1.85
Rot. Bonds4

About N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 104981049) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID104981049
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C16H21NO2/c1-2-11(9-18)17-16(19)15-13-8-7-10-5-3-4-6-12(10)14(13)15/h3-6,11,13-15,18H,2,7-9H2,1H3,(H,17,19)/t11-,13?,14?,15?/m0/s1
InChIKeyZAZYYWAWNTYEFZ-WXPVAWKNSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-hydroxy-3-methoxypropan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106183853
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106156667
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106169448
5-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carbonyl)furan-2-carboxylic acid
CID 106946876
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2,4-dimethylpentan-1-one
CID 114285008
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547
N-(5-chloro-4-methylpentyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106157071
N-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 104981049) is N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is CC[C@@H](CO)NC(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is ZAZYYWAWNTYEFZ-WXPVAWKNSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-11(9-18)17-16(19)15-13-8-7-10-5-3-4-6-12(10)14(13)15/h3-6,11,13-15,18H,2,7-9H2,1H3,(H,17,19)/t11-,13?,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 259.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 104981049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).