tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate

C16H31N3O3 — CID 107446412

IUPACtert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20)
InChIKeyYNYHZHUGPBGJON-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate

tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate (PubChem CID 107446412) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
PubChem CID107446412
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20)
InChIKeyYNYHZHUGPBGJON-UHFFFAOYSA-N
XLogP1.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-tert-butyl-N-[2-(cyclopropylmethylamino)ethyl]carbamate
CID 107444454
2-[(4-ethylcyclohexyl)methylamino]butanamide
CID 62901748
2-(cyclopropylmethylamino)-N',N'-diethylbutanediamide
CID 66430872
tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 102402689
tert-butyl 2-[(4-ethylcyclohexyl)methylamino]propanoate
CID 66338686
methyl 2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 103711065
tert-butyl N-tert-butyl-N-(2-cyclopropyl-2-oxoethyl)carbamate
CID 165464888
tert-butyl N-cyclopropyl-N-[2-(1-cyclopropylpropan-2-ylamino)ethyl]carbamate
CID 103780880
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
tert-butyl N-tert-butyl-N-[2-(4-hydroxypentan-2-ylamino)ethyl]carbamate
CID 107446039
tert-butyl N-tert-butyl-N-[2-(but-3-yn-2-ylamino)ethyl]carbamate
CID 107446234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate (CID 107446412) is tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate is CC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The InChIKey is YNYHZHUGPBGJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20).
What are the key properties of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate has a molecular weight of 313.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate is sourced from PubChem (CID 107446412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).