1,4-dihydroxybutylcarbamic acid

C5H11NO4 — CID 174782853

IUPAC1,4-dihydroxybutylcarbamic acid
SMILESO=C(O)NC(O)CCCO
InChIInChI=1S/C5H11NO4/c7-3-1-2-4(8)6-5(9)10/h4,6-8H,1-3H2,(H,9,10)
InChIKeyCMTPHLSYCCXEFO-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.66
Rot. Bonds4

About 1,4-dihydroxybutylcarbamic acid

1,4-dihydroxybutylcarbamic acid (PubChem CID 174782853) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1,4-dihydroxybutylcarbamic acid.

Molecular Properties

Compound Name1,4-dihydroxybutylcarbamic acid
PubChem CID174782853
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name1,4-dihydroxybutylcarbamic acid
SMILESO=C(O)NC(O)CCCO
InChIInChI=1S/C5H11NO4/c7-3-1-2-4(8)6-5(9)10/h4,6-8H,1-3H2,(H,9,10)
InChIKeyCMTPHLSYCCXEFO-UHFFFAOYSA-N
XLogP-0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
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

5-hydroxypentan-2-ylcarbamic acid
CID 87586302
5-amino-N-(1,4-dihydroxybutyl)pentanamide
CID 90749374
[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
1-hydroxyheptadec-8-enylcarbamic acid
CID 154491976
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
CID 138487550
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybutylcarbamic acid?
The IUPAC name of 1,4-dihydroxybutylcarbamic acid (CID 174782853) is 1,4-dihydroxybutylcarbamic acid.
What is the SMILES notation for 1,4-dihydroxybutylcarbamic acid?
The canonical SMILES for 1,4-dihydroxybutylcarbamic acid is O=C(O)NC(O)CCCO.
What is the InChIKey of 1,4-dihydroxybutylcarbamic acid?
The InChIKey is CMTPHLSYCCXEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c7-3-1-2-4(8)6-5(9)10/h4,6-8H,1-3H2,(H,9,10).
What are the key properties of 1,4-dihydroxybutylcarbamic acid?
1,4-dihydroxybutylcarbamic acid has a molecular weight of 149.15 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybutylcarbamic acid is sourced from PubChem (CID 174782853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).