2-hydroxyethyl N-pent-3-ynylcarbamate

C8H13NO3 — CID 116645461

IUPAC2-hydroxyethyl N-pent-3-ynylcarbamate
SMILESCC#CCCNC(=O)OCCO
InChIInChI=1S/C8H13NO3/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,4-7H2,1H3,(H,9,11)
InChIKeyPGMCPEFLLZEDLL-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.12
Rot. Bonds4

About 2-hydroxyethyl N-pent-3-ynylcarbamate

2-hydroxyethyl N-pent-3-ynylcarbamate (PubChem CID 116645461) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-hydroxyethyl N-pent-3-ynylcarbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-pent-3-ynylcarbamate
PubChem CID116645461
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-hydroxyethyl N-pent-3-ynylcarbamate
SMILESCC#CCCNC(=O)OCCO
InChIInChI=1S/C8H13NO3/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,4-7H2,1H3,(H,9,11)
InChIKeyPGMCPEFLLZEDLL-UHFFFAOYSA-N
XLogP0.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl N-propylcarbamate
CID 15560805
1-methyl-3-pent-3-ynylurea
CID 116645214
2-hydroxyethyl N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 79348554
2-hydroxyethyl N-heptylcarbamate
CID 124705283
2-chloro-N-pent-3-ynylacetamide
CID 116643290
N-pent-3-ynylbut-2-ynamide
CID 107992893
2-hydroxyethyl N-[4-(dimethylamino)butyl]carbamate
CID 79348724
2-hydroxyethyl N-(3-propoxypropyl)carbamate
CID 82947518
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
N-pent-3-ynylprop-2-ynamide
CID 104581196
tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
CID 116643280
2-hydroxyethyl N-(3-hydroxy-4-methoxybutyl)carbamate
CID 106248555

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-pent-3-ynylcarbamate?
The IUPAC name of 2-hydroxyethyl N-pent-3-ynylcarbamate (CID 116645461) is 2-hydroxyethyl N-pent-3-ynylcarbamate.
What is the SMILES notation for 2-hydroxyethyl N-pent-3-ynylcarbamate?
The canonical SMILES for 2-hydroxyethyl N-pent-3-ynylcarbamate is CC#CCCNC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl N-pent-3-ynylcarbamate?
The InChIKey is PGMCPEFLLZEDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,4-7H2,1H3,(H,9,11).
What are the key properties of 2-hydroxyethyl N-pent-3-ynylcarbamate?
2-hydroxyethyl N-pent-3-ynylcarbamate has a molecular weight of 171.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-pent-3-ynylcarbamate is sourced from PubChem (CID 116645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).