[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate

C9H17NO5 — CID 89296265

IUPAC[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
SMILESCC(C)(C)OC(=O)NC(CCO)OC=O
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-7(4-5-11)14-6-12/h6-7,11H,4-5H2,1-3H3,(H,10,13)
InChIKeyUJOUROHGIODHPP-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.39
Rot. Bonds5

About [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate

[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate (PubChem CID 89296265) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate.

Molecular Properties

Compound Name[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
PubChem CID89296265
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
SMILESCC(C)(C)OC(=O)NC(CCO)OC=O
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-7(4-5-11)14-6-12/h6-7,11H,4-5H2,1-3H3,(H,10,13)
InChIKeyUJOUROHGIODHPP-UHFFFAOYSA-N
XLogP0.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-1-(1-hydroxycyclopropyl)propyl]carbamate
CID 85230878
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-[(1R)-2-hydroxy-1-methoxyethyl]carbamate
CID 51898096
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
3-aminopentane-1,5-diol;tert-butyl N-(1,5-dihydroxypentan-3-yl)carbamate
CID 161209613
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
CID 58879226
CID 58879226

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The IUPAC name of [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate (CID 89296265) is [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate.
What is the SMILES notation for [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The canonical SMILES for [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate is CC(C)(C)OC(=O)NC(CCO)OC=O.
What is the InChIKey of [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
The InChIKey is UJOUROHGIODHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-7(4-5-11)14-6-12/h6-7,11H,4-5H2,1-3H3,(H,10,13).
What are the key properties of [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate?
[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate has a molecular weight of 219.24 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate is sourced from PubChem (CID 89296265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).