tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate

C16H28N2O3 — CID 164636461

IUPACtert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate
SMILESCCC=C(C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H28N2O3/c1-6-7-11(2)14(19)18-13(12-8-9-12)10-17-15(20)21-16(3,4)5/h7,12-13H,6,8-10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyNNXCWLOCHFEZSW-ZDUSSCGKSA-N
MW296.41 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate

tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate (PubChem CID 164636461) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate
PubChem CID164636461
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate
SMILESCCC=C(C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H28N2O3/c1-6-7-11(2)14(19)18-13(12-8-9-12)10-17-15(20)21-16(3,4)5/h7,12-13H,6,8-10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyNNXCWLOCHFEZSW-ZDUSSCGKSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 67448024
tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 97300299
tert-butyl N-[2-(butan-2-ylamino)-2-cyclopropylethyl]carbamate
CID 103785747
tert-butyl N-[2-cyclopropyl-2-[(4-ethylcyclohexyl)amino]ethyl]carbamate
CID 103699773
methyl 2-[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoate
CID 104578291
methyl 2-[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 104578296
tert-butyl N-[(2R)-2-cyclopropyl-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]carbamate
CID 95776005
tert-butyl N-[2-cyclopropyl-2-[(3-ethylcyclohexyl)amino]ethyl]carbamate
CID 103699774
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[2-cyclohexyl-2-(pentan-3-ylamino)ethyl]carbamate
CID 107252504
tert-butyl N-[(2R)-2-cyclopropyl-2-[[2-(dimethylamino)-2-oxoethyl]amino]ethyl]carbamate
CID 124617896
tert-butyl N-[(2R)-2-cyclopropyl-2-(furan-2-carbonylamino)ethyl]carbamate
CID 95776013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate (CID 164636461) is tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate is CCC=C(C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate?
The InChIKey is NNXCWLOCHFEZSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-7-11(2)14(19)18-13(12-8-9-12)10-17-15(20)21-16(3,4)5/h7,12-13H,6,8-10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate?
tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate is sourced from PubChem (CID 164636461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).