prop-2-enyl N-(3-oxopropyl)carbamate

C7H11NO3 — CID 24798874

IUPACprop-2-enyl N-(3-oxopropyl)carbamate
SMILESC=CCOC(=O)NCCC=O
InChIInChI=1S/C7H11NO3/c1-2-6-11-7(10)8-4-3-5-9/h2,5H,1,3-4,6H2,(H,8,10)
InChIKeyZXJDQMLKHHAXMM-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.49
Rot. Bonds5

About prop-2-enyl N-(3-oxopropyl)carbamate

prop-2-enyl N-(3-oxopropyl)carbamate (PubChem CID 24798874) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is prop-2-enyl N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(3-oxopropyl)carbamate
PubChem CID24798874
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameprop-2-enyl N-(3-oxopropyl)carbamate
SMILESC=CCOC(=O)NCCC=O
InChIInChI=1S/C7H11NO3/c1-2-6-11-7(10)8-4-3-5-9/h2,5H,1,3-4,6H2,(H,8,10)
InChIKeyZXJDQMLKHHAXMM-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allyl (3-aminopropyl)carbamate
CID 11435085
beta-Alanine, N-allyloxycarbonyl-, allyl ester
CID 91691278
Prop-2-en-1-yl propylcarbamate
CID 19434675
prop-2-enyl N-ethylcarbamate
CID 242281
prop-2-enyl N-(2-oxoethyl)carbamate
CID 11446395
N-(allyloxycarbonyl)-3-aminopropionic acid
CID 15381099
prop-2-enyl N-prop-2-enylcarbamate
CID 20345827
prop-2-enyl N-(1-oxobutan-2-yl)carbamate
CID 22094399
prop-2-enyl N-[(2S)-1-oxobutan-2-yl]carbamate
CID 53980101
prop-2-enyl N-(5-oxopentyl)carbamate
CID 54167459
prop-2-enyl N-(4-formamidobutyl)carbamate
CID 88478931
prop-2-enyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 141784436

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(3-oxopropyl)carbamate?
The IUPAC name of prop-2-enyl N-(3-oxopropyl)carbamate (CID 24798874) is prop-2-enyl N-(3-oxopropyl)carbamate.
What is the SMILES notation for prop-2-enyl N-(3-oxopropyl)carbamate?
The canonical SMILES for prop-2-enyl N-(3-oxopropyl)carbamate is C=CCOC(=O)NCCC=O.
What is the InChIKey of prop-2-enyl N-(3-oxopropyl)carbamate?
The InChIKey is ZXJDQMLKHHAXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-6-11-7(10)8-4-3-5-9/h2,5H,1,3-4,6H2,(H,8,10).
What are the key properties of prop-2-enyl N-(3-oxopropyl)carbamate?
prop-2-enyl N-(3-oxopropyl)carbamate has a molecular weight of 157.17 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 24798874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).