tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate

C15H26N4O3 — CID 108833172

IUPACtert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O3/c1-11(2)9-19-13(20)12(8-16)10-17-6-7-18-14(21)22-15(3,4)5/h10-11,17H,6-7,9H2,1-5H3,(H,18,21)(H,19,20)/b12-10-
InChIKeyYNOFUWHUBDAQLN-BENRWUELSA-N
MW310.40 g/mol
LogP1.28
Rot. Bonds7

About tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate (PubChem CID 108833172) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
PubChem CID108833172
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nametert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O3/c1-11(2)9-19-13(20)12(8-16)10-17-6-7-18-14(21)22-15(3,4)5/h10-11,17H,6-7,9H2,1-5H3,(H,18,21)(H,19,20)/b12-10-
InChIKeyYNOFUWHUBDAQLN-BENRWUELSA-N
XLogP1.28
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108846153
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908
ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126
(Z)-2-cyano-3-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833081
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833063
tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108859938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate (CID 108833172) is tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate is CC(C)CNC(=O)/C(C#N)=C\NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The InChIKey is YNOFUWHUBDAQLN-BENRWUELSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-11(2)9-19-13(20)12(8-16)10-17-6-7-18-14(21)22-15(3,4)5/h10-11,17H,6-7,9H2,1-5H3,(H,18,21)(H,19,20)/b12-10-.
What are the key properties of tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108833172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).