butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate

C17H32N2O9 — CID 158696484

IUPACbutyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate
SMILESCCCCOC(=O)NC(CO)CO.CCCCOC(=O)NC1COC(=O)OC1
InChIInChI=1S/C9H15NO5.C8H17NO4/c1-2-3-4-13-8(11)10-7-5-14-9(12)15-6-7;1-2-3-4-13-8(12)9-7(5-10)6-11/h7H,2-6H2,1H3,(H,10,11);7,10-11H,2-6H2,1H3,(H,9,12)
InChIKeyIGZXIODYXPOUDH-UHFFFAOYSA-N
MW408.45 g/mol
LogP0.91
Rot. Bonds10

About butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate

butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate (PubChem CID 158696484) has the molecular formula C17H32N2O9 and a molecular weight of 408.45 g/mol. Its IUPAC name is butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate
PubChem CID158696484
Molecular FormulaC17H32N2O9
Molecular Weight408.45 g/mol
Exact Mass408.21
IUPAC Namebutyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate
SMILESCCCCOC(=O)NC(CO)CO.CCCCOC(=O)NC1COC(=O)OC1
InChIInChI=1S/C9H15NO5.C8H17NO4/c1-2-3-4-13-8(11)10-7-5-14-9(12)15-6-7;1-2-3-4-13-8(12)9-7(5-10)6-11/h7H,2-6H2,1H3,(H,10,11);7,10-11H,2-6H2,1H3,(H,9,12)
InChIKeyIGZXIODYXPOUDH-UHFFFAOYSA-N
XLogP0.91
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
butyl N-(2-hydroxy-1,3-dioxan-5-yl)carbamate
CID 144589052
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
CID 174370782
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
butyl N-(1-aminoethyl)carbamate
CID 87930052
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 7614508
ethyl N-(1,3-dioxan-5-yl)carbamate
CID 67075992

Frequently Asked Questions

What is the IUPAC name of butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate?
The IUPAC name of butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate (CID 158696484) is butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate.
What is the SMILES notation for butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate?
The canonical SMILES for butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate is CCCCOC(=O)NC(CO)CO.CCCCOC(=O)NC1COC(=O)OC1.
What is the InChIKey of butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate?
The InChIKey is IGZXIODYXPOUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5.C8H17NO4/c1-2-3-4-13-8(11)10-7-5-14-9(12)15-6-7;1-2-3-4-13-8(12)9-7(5-10)6-11/h7H,2-6H2,1H3,(H,10,11);7,10-11H,2-6H2,1H3,(H,9,12).
What are the key properties of butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate?
butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate has a molecular weight of 408.45 g/mol, XLogP of 0.91, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1,3-dihydroxypropan-2-yl)carbamate;butyl N-(2-oxo-1,3-dioxan-5-yl)carbamate is sourced from PubChem (CID 158696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).