tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate

C21H27N3O4 — CID 89032365

IUPACtert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate
SMILESC=C(C)C(=O)N(C)CC(=O)c1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-14(2)19(26)24(6)13-18(25)16-9-7-15(8-10-16)11-17(12-22)23-20(27)28-21(3,4)5/h7-10,17H,1,11,13H2,2-6H3,(H,23,27)/t17-/m0/s1
InChIKeyIERFCCQGUNWMKE-KRWDZBQOSA-N
MW385.46 g/mol
LogP2.86
Rot. Bonds7

About tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate (PubChem CID 89032365) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate
PubChem CID89032365
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate
SMILESC=C(C)C(=O)N(C)CC(=O)c1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-14(2)19(26)24(6)13-18(25)16-9-7-15(8-10-16)11-17(12-22)23-20(27)28-21(3,4)5/h7-10,17H,1,11,13H2,2-6H3,(H,23,27)/t17-/m0/s1
InChIKeyIERFCCQGUNWMKE-KRWDZBQOSA-N
XLogP2.86
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate
CID 130280624
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 69100253
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate (CID 89032365) is tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate is C=C(C)C(=O)N(C)CC(=O)c1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate?
The InChIKey is IERFCCQGUNWMKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)19(26)24(6)13-18(25)16-9-7-15(8-10-16)11-17(12-22)23-20(27)28-21(3,4)5/h7-10,17H,1,11,13H2,2-6H3,(H,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 89032365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).