tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate

C12H26N2O3 — CID 58080924

IUPACtert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate
SMILESC[C@H](N)CCN(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-10(13)6-8-14(7-5-9-15)11(16)17-12(2,3)4/h10,15H,5-9,13H2,1-4H3/t10-/m0/s1
InChIKeyDEKWBKSTKKCXSH-JTQLQIEISA-N
MW246.35 g/mol
LogP1.34
Rot. Bonds6

About tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 58080924) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate
PubChem CID58080924
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate
SMILESC[C@H](N)CCN(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-10(13)6-8-14(7-5-9-15)11(16)17-12(2,3)4/h10,15H,5-9,13H2,1-4H3/t10-/m0/s1
InChIKeyDEKWBKSTKKCXSH-JTQLQIEISA-N
XLogP1.34
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
tert-butyl N-(2-aminopropyl)-N-(4-hydroxypentyl)carbamate
CID 87126598
tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
CID 87126597
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl N-hydroxy-N-(3-hydroxypropyl)carbamate
CID 86028321
tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate
CID 87552079
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate (CID 58080924) is tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate is C[C@H](N)CCN(CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is DEKWBKSTKKCXSH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H26N2O3/c1-10(13)6-8-14(7-5-9-15)11(16)17-12(2,3)4/h10,15H,5-9,13H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 246.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 58080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).