tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate

C13H23N3O3 — CID 94671243

IUPACtert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
SMILESC[C@H](C#N)CN(C)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-10(8-14)9-16(5)11(17)6-7-15-12(18)19-13(2,3)4/h10H,6-7,9H2,1-5H3,(H,15,18)/t10-/m1/s1
InChIKeyVLRATUQJBOVNTF-SNVBAGLBSA-N
MW269.34 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate (PubChem CID 94671243) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
PubChem CID94671243
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
SMILESC[C@H](C#N)CN(C)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-10(8-14)9-16(5)11(17)6-7-15-12(18)19-13(2,3)4/h10H,6-7,9H2,1-5H3,(H,15,18)/t10-/m1/s1
InChIKeyVLRATUQJBOVNTF-SNVBAGLBSA-N
XLogP1.52
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
CID 94816207
tert-butyl N-[3-[methyl(oxan-4-ylmethyl)amino]-3-oxopropyl]carbamate
CID 63706668
N-(2-cyanopropyl)-4-hydroxy-N-methylpentanamide
CID 79204539
tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
CID 95327057
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392
N-[3-[2-cyanopropyl(methyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 47034526
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 102239667
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
tert-butyl 4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106812542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate (CID 94671243) is tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate is C[C@H](C#N)CN(C)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
The InChIKey is VLRATUQJBOVNTF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10(8-14)9-16(5)11(17)6-7-15-12(18)19-13(2,3)4/h10H,6-7,9H2,1-5H3,(H,15,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 94671243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).