tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid

C11H19NO2 — CID 45091892

IUPACtert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid
SMILESC=C[C@@]1(N(C(=O)O)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H19NO2/c1-6-11(7-8(11)2)12(9(13)14)10(3,4)5/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-,11+/m0/s1
InChIKeyQACSYNYWPMTTEH-GZMMTYOYSA-N
MW197.28 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid

tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid (PubChem CID 45091892) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid
PubChem CID45091892
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid
SMILESC=C[C@@]1(N(C(=O)O)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H19NO2/c1-6-11(7-8(11)2)12(9(13)14)10(3,4)5/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-,11+/m0/s1
InChIKeyQACSYNYWPMTTEH-GZMMTYOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
CID 155092848
(4-amino-1-methylcyclohexyl)-tert-butylcarbamic acid
CID 66642887
(4-amino-1-bicyclo[2.2.1]heptanyl)-tert-butylcarbamic acid
CID 155059785
tert-butyl-[1-(2-hydroxypropan-2-yl)cyclopentyl]carbamic acid
CID 67273047
[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
CID 162367822
tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
CID 57465640
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
tert-butyl-[1-methoxycarbonyl-3-(2-tributylstannylethenyl)cyclopentyl]carbamic acid
CID 67660305
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
[(1R,2R)-1-(hydroxymethyl)-2-methylcyclopropyl]-methylcarbamic acid
CID 69314557
cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114092712

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid (CID 45091892) is tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid is C=C[C@@]1(N(C(=O)O)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid?
The InChIKey is QACSYNYWPMTTEH-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-11(7-8(11)2)12(9(13)14)10(3,4)5/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-,11+/m0/s1.
What are the key properties of tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid?
tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid has a molecular weight of 197.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid is sourced from PubChem (CID 45091892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).