benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate

C14H17N3O4 — CID 70609159

IUPACbenzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate
SMILESC=CCNC(=O)C(NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17N3O4/c1-2-8-16-13(19)11(12(15)18)17-14(20)21-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyKQPGUATZUVGYHJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.07
Rot. Bonds7

About benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate

benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate (PubChem CID 70609159) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate
PubChem CID70609159
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namebenzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate
SMILESC=CCNC(=O)C(NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C14H17N3O4/c1-2-8-16-13(19)11(12(15)18)17-14(20)21-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyKQPGUATZUVGYHJ-UHFFFAOYSA-N
XLogP0.07
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 155622758
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate (CID 70609159) is benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate is C=CCNC(=O)C(NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate?
The InChIKey is KQPGUATZUVGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-8-16-13(19)11(12(15)18)17-14(20)21-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,15,18)(H,16,19)(H,17,20).
What are the key properties of benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate?
benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate has a molecular weight of 291.31 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate is sourced from PubChem (CID 70609159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).