tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate

C16H27NO3 — CID 70370984

IUPACtert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C1CCCCC1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-14(18)17(13-10-8-7-9-11-13)12(2)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-/m0/s1
InChIKeySIUVDKMHVUYPIW-LBPRGKRZSA-N
MW281.40 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate

tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate (PubChem CID 70370984) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate
PubChem CID70370984
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C1CCCCC1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-14(18)17(13-10-8-7-9-11-13)12(2)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-/m0/s1
InChIKeySIUVDKMHVUYPIW-LBPRGKRZSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-(1-hydroxyethyl)prop-2-enamide
CID 23224348
tert-butyl 2-[cyclohexyl(2-hydroxyethyl)amino]propanoate
CID 66339424
tert-butyl N-cyclohexyl-N-[(2R)-1-oxopropan-2-yl]carbamate
CID 140993360
tert-butyl 2-[cyclopentyl(2-hydroxyethyl)amino]propanoate
CID 66339425
tert-butyl 2-[(2-amino-2-oxoethyl)-cyclopentylamino]propanoate
CID 64689159
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
1-[carbamoyl(cyclohexyl)amino]ethyl prop-2-enoate
CID 67747543
tert-butyl 2-[cyclopropyl(ethyl)amino]propanoate
CID 64687370
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl prop-2-enoate;cyclohexanol
CID 135319447
tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate
CID 126831691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate (CID 70370984) is tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(C1CCCCC1)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate?
The InChIKey is SIUVDKMHVUYPIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-14(18)17(13-10-8-7-9-11-13)12(2)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate?
tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate has a molecular weight of 281.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 70370984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).