tert-butyl N-(3,3-dihydroxypropyl)carbamate

C8H17NO4 — CID 89159940

IUPACtert-butyl N-(3,3-dihydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)O
InChIInChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h6,10-11H,4-5H2,1-3H3,(H,9,12)
InChIKeyGGAVQPDYSSDTAY-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.21
Rot. Bonds3

About tert-butyl N-(3,3-dihydroxypropyl)carbamate

tert-butyl N-(3,3-dihydroxypropyl)carbamate (PubChem CID 89159940) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is tert-butyl N-(3,3-dihydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-dihydroxypropyl)carbamate
PubChem CID89159940
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Nametert-butyl N-(3,3-dihydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)O
InChIInChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h6,10-11H,4-5H2,1-3H3,(H,9,12)
InChIKeyGGAVQPDYSSDTAY-UHFFFAOYSA-N
XLogP0.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
tert-butyl N-[(4S)-5-amino-3-hydroxy-4-methylpentyl]carbamate
CID 175626004
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-dihydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-(3,3-dihydroxypropyl)carbamate (CID 89159940) is tert-butyl N-(3,3-dihydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-dihydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-dihydroxypropyl)carbamate is CC(C)(C)OC(=O)NCCC(O)O.
What is the InChIKey of tert-butyl N-(3,3-dihydroxypropyl)carbamate?
The InChIKey is GGAVQPDYSSDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h6,10-11H,4-5H2,1-3H3,(H,9,12).
What are the key properties of tert-butyl N-(3,3-dihydroxypropyl)carbamate?
tert-butyl N-(3,3-dihydroxypropyl)carbamate has a molecular weight of 191.23 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-dihydroxypropyl)carbamate is sourced from PubChem (CID 89159940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).