tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

C15H27NO3 — CID 87182551

IUPACtert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)[C@H]1CO1
InChIInChI=1S/C15H27NO3/c1-15(2,3)16(14(17)18)12(13-10-19-13)9-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyZREIDTUKTAELKV-QWHCGFSZSA-N
MW269.38 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (PubChem CID 87182551) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
PubChem CID87182551
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)[C@H]1CO1
InChIInChI=1S/C15H27NO3/c1-15(2,3)16(14(17)18)12(13-10-19-13)9-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyZREIDTUKTAELKV-QWHCGFSZSA-N
XLogP3.50
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
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(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
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(2R)-2-[tert-butyl(methyl)amino]-1-cyclohexyl-4,4-dimethylpentan-3-one
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tert-butyl-[3-cyclopropyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamic acid
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(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethanamine
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cyclohexyl-[1-(oxiran-2-yl)ethyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (CID 87182551) is tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)[C@H]1CO1.
What is the InChIKey of tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The InChIKey is ZREIDTUKTAELKV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(2,3)16(14(17)18)12(13-10-19-13)9-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid has a molecular weight of 269.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 87182551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).