(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate

C8H17NO3 — CID 141231064

IUPAC(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate
SMILES[2H]CC(C)(C)OC(=O)NC(O)CC
InChIInChI=1S/C8H17NO3/c1-5-6(10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/i2D
InChIKeyKTMAYMHFKURUIC-VMNATFBRSA-N
MW176.23 g/mol
LogP1.24
Rot. Bonds2

About (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate

(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate (PubChem CID 141231064) has the molecular formula C8H17NO3 and a molecular weight of 176.23 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate.

Molecular Properties

Compound Name(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate
PubChem CID141231064
Molecular FormulaC8H17NO3
Molecular Weight176.23 g/mol
Exact Mass176.13
IUPAC Name(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate
SMILES[2H]CC(C)(C)OC(=O)NC(O)CC
InChIInChI=1S/C8H17NO3/c1-5-6(10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/i2D
InChIKeyKTMAYMHFKURUIC-VMNATFBRSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391128
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 162390279
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate?
The IUPAC name of (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate (CID 141231064) is (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate.
What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate?
The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate is [2H]CC(C)(C)OC(=O)NC(O)CC.
What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate?
The InChIKey is KTMAYMHFKURUIC-VMNATFBRSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5-6(10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/i2D.
What are the key properties of (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate?
(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate has a molecular weight of 176.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate is sourced from PubChem (CID 141231064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).