3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate

C10H16N2O4 — CID 173442659

IUPAC3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate
SMILESC=CC(=O)NC=NC(=O)OC(C)C(C)OC
InChIInChI=1S/C10H16N2O4/c1-5-9(13)11-6-12-10(14)16-8(3)7(2)15-4/h5-8H,1H2,2-4H3,(H,11,12,13,14)
InChIKeyBXJOJBBIJMPNKC-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.88
Rot. Bonds5

About 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate

3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate (PubChem CID 173442659) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate.

Molecular Properties

Compound Name3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate
PubChem CID173442659
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate
SMILESC=CC(=O)NC=NC(=O)OC(C)C(C)OC
InChIInChI=1S/C10H16N2O4/c1-5-9(13)11-6-12-10(14)16-8(3)7(2)15-4/h5-8H,1H2,2-4H3,(H,11,12,13,14)
InChIKeyBXJOJBBIJMPNKC-UHFFFAOYSA-N
XLogP0.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[(prop-2-enoylamino)methylidene]carbamate
CID 154146192
[(2R,3S)-3-methoxybutan-2-yl] [(3S)-3-[(3R)-3-[(3S)-3-methoxybutan-2-yl]oxycarbonyloxybutan-2-yl]oxycarbonyloxybutan-2-yl] carbonate
CID 118920598
1,1-dimethoxyethane;N-(2-oxoethyl)prop-2-enamide
CID 87223904
3-methoxybutan-2-yl carbamate
CID 88788189
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
N-formylprop-2-enamide;N-methylformamide
CID 159760738
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
1-methoxyethyl 2-methylprop-2-enoate;bis(prop-2-enoic acid)
CID 174970687
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
N-[[(4R)-3-hydroxy-2,4-dimethoxypentoxy]methyl]prop-2-enamide
CID 166931985
methoxymethane;propan-2-yl 2-hydroxy-2-(prop-2-enoylamino)acetate
CID 18997974
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate?
The IUPAC name of 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate (CID 173442659) is 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate.
What is the SMILES notation for 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate?
The canonical SMILES for 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate is C=CC(=O)NC=NC(=O)OC(C)C(C)OC.
What is the InChIKey of 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate?
The InChIKey is BXJOJBBIJMPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5-9(13)11-6-12-10(14)16-8(3)7(2)15-4/h5-8H,1H2,2-4H3,(H,11,12,13,14).
What are the key properties of 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate?
3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate has a molecular weight of 228.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutan-2-yl N-[(prop-2-enoylamino)methylidene]carbamate is sourced from PubChem (CID 173442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).