tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C15H25N3O3 — CID 68971786

IUPACtert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C15H25N3O3/c1-10(2)8-11(17-13(20)21-14(3,4)5)12(19)18-15(9-16)6-7-15/h10-11H,6-8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyNKFZWJFQHSGCNX-NSHDSACASA-N
MW295.38 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68971786) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID68971786
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nametert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C15H25N3O3/c1-10(2)8-11(17-13(20)21-14(3,4)5)12(19)18-15(9-16)6-7-15/h10-11H,6-8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyNKFZWJFQHSGCNX-NSHDSACASA-N
XLogP2.10
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11492732
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]butyl]carbamate
CID 11514386
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]pentyl]carbamate
CID 11637576
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclopropylethyl]carbamate
CID 11651881
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate
CID 23648531
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 127049511
tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 3103034
tert-butyl N-[(2S,3S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 11673424
tert-butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 2818159
tert-butyl (2S,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 145623593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 68971786) is tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NKFZWJFQHSGCNX-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)8-11(17-13(20)21-14(3,4)5)12(19)18-15(9-16)6-7-15/h10-11H,6-8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68971786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).