2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid

C8H13NO4 — CID 87757634

IUPAC2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid
SMILESC=CCO[C@@]1(CCNC(=O)O)CO1
InChIInChI=1S/C8H13NO4/c1-2-5-12-8(6-13-8)3-4-9-7(10)11/h2,9H,1,3-6H2,(H,10,11)/t8-/m1/s1
InChIKeyTXMUUXVSTJQYMW-MRVPVSSYSA-N
MW187.19 g/mol
LogP0.57
Rot. Bonds6

About 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid

2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid (PubChem CID 87757634) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid
PubChem CID87757634
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid
SMILESC=CCO[C@@]1(CCNC(=O)O)CO1
InChIInChI=1S/C8H13NO4/c1-2-5-12-8(6-13-8)3-4-9-7(10)11/h2,9H,1,3-6H2,(H,10,11)/t8-/m1/s1
InChIKeyTXMUUXVSTJQYMW-MRVPVSSYSA-N
XLogP0.57
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid (CID 87757634) is 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid is C=CCO[C@@]1(CCNC(=O)O)CO1.
What is the InChIKey of 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid?
The InChIKey is TXMUUXVSTJQYMW-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-5-12-8(6-13-8)3-4-9-7(10)11/h2,9H,1,3-6H2,(H,10,11)/t8-/m1/s1.
What are the key properties of 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid?
2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid has a molecular weight of 187.19 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-prop-2-enoxyoxiran-2-yl]ethylcarbamic acid is sourced from PubChem (CID 87757634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).