tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate

C12H20ClNO2 — CID 156518979

IUPACtert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCC(Cl)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20ClNO2/c1-6-8-10(13)14(9-7-2)11(15)16-12(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyRQKKZINNMMCQRB-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate

tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate (PubChem CID 156518979) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
PubChem CID156518979
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Nametert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCC(Cl)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20ClNO2/c1-6-8-10(13)14(9-7-2)11(15)16-12(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyRQKKZINNMMCQRB-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate
CID 25110944
8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
CID 75305243
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate (CID 156518979) is tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate is C=CCC(Cl)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate?
The InChIKey is RQKKZINNMMCQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-6-8-10(13)14(9-7-2)11(15)16-12(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3.
What are the key properties of tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate?
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate has a molecular weight of 245.75 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 156518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).