dihydroxymethyl N-propylcarbamate

C5H11NO4 — CID 174469308

IUPACdihydroxymethyl N-propylcarbamate
SMILESCCCNC(=O)OC(O)O
InChIInChI=1S/C5H11NO4/c1-2-3-6-4(7)10-5(8)9/h5,8-9H,2-3H2,1H3,(H,6,7)
InChIKeyBWHMDLWKGRRAFB-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.61
Rot. Bonds3

About dihydroxymethyl N-propylcarbamate

dihydroxymethyl N-propylcarbamate (PubChem CID 174469308) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is dihydroxymethyl N-propylcarbamate.

Molecular Properties

Compound Namedihydroxymethyl N-propylcarbamate
PubChem CID174469308
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Namedihydroxymethyl N-propylcarbamate
SMILESCCCNC(=O)OC(O)O
InChIInChI=1S/C5H11NO4/c1-2-3-6-4(7)10-5(8)9/h5,8-9H,2-3H2,1H3,(H,6,7)
InChIKeyBWHMDLWKGRRAFB-UHFFFAOYSA-N
XLogP-0.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.61
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

[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
ethyl N-propylcarbamate
CID 12199
silyl N-propylcarbamate
CID 174599243
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
1-(propylcarbamoyloxy)ethyl prop-2-enoate
CID 155100969
methylsulfanyl N-propylcarbamate
CID 154454730
2-methylbutyl N-propylcarbamate
CID 127538020
2-hydroxyethyl N-propylcarbamate
CID 15560805
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
methyl (2S)-2-(1-methylcyclohexyl)-2-(propylcarbamoyloxy)acetate
CID 56931245
2-[methyl(2-methylpropyl)amino]ethyl N-propylcarbamate
CID 156523887
1-phenoxybutan-2-yl N-propylcarbamate
CID 143240308

Frequently Asked Questions

What is the IUPAC name of dihydroxymethyl N-propylcarbamate?
The IUPAC name of dihydroxymethyl N-propylcarbamate (CID 174469308) is dihydroxymethyl N-propylcarbamate.
What is the SMILES notation for dihydroxymethyl N-propylcarbamate?
The canonical SMILES for dihydroxymethyl N-propylcarbamate is CCCNC(=O)OC(O)O.
What is the InChIKey of dihydroxymethyl N-propylcarbamate?
The InChIKey is BWHMDLWKGRRAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-2-3-6-4(7)10-5(8)9/h5,8-9H,2-3H2,1H3,(H,6,7).
What are the key properties of dihydroxymethyl N-propylcarbamate?
dihydroxymethyl N-propylcarbamate has a molecular weight of 149.15 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl N-propylcarbamate is sourced from PubChem (CID 174469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).