tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate

C19H25N3O3 — CID 170156000

IUPACtert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC1CC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-16(11-8-13-4-5-13)17(23)21-15-9-6-14(12-20)7-10-15/h6-7,9-10,13,16H,4-5,8,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyKGJIEKJEDCDDOC-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate (PubChem CID 170156000) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
PubChem CID170156000
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC1CC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-16(11-8-13-4-5-13)17(23)21-15-9-6-14(12-20)7-10-15/h6-7,9-10,13,16H,4-5,8,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyKGJIEKJEDCDDOC-UHFFFAOYSA-N
XLogP3.58
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate (CID 170156000) is tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC1CC1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KGJIEKJEDCDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-16(11-8-13-4-5-13)17(23)21-15-9-6-14(12-20)7-10-15/h6-7,9-10,13,16H,4-5,8,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate has a molecular weight of 343.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170156000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).