1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide

C15H22N2O3 — CID 74229542

IUPAC1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide
SMILESCOC(OC)C(C)NC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(15(19-2)20-3)16-14(18)13-10-17(13)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,16,18)
InChIKeyLCGSYUAMQNXDTG-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.99
Rot. Bonds7

About 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide

1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide (PubChem CID 74229542) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide
PubChem CID74229542
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide
SMILESCOC(OC)C(C)NC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(15(19-2)20-3)16-14(18)13-10-17(13)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,16,18)
InChIKeyLCGSYUAMQNXDTG-UHFFFAOYSA-N
XLogP0.99
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811
(2S)-1-benzyl-N-methyl-4-propan-2-ylpiperazine-2-carboxamide
CID 95827904
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
CID 124607982

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide?
The IUPAC name of 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide (CID 74229542) is 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide is COC(OC)C(C)NC(=O)C1CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide?
The InChIKey is LCGSYUAMQNXDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(15(19-2)20-3)16-14(18)13-10-17(13)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,16,18).
What are the key properties of 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide?
1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1,1-dimethoxypropan-2-yl)aziridine-2-carboxamide is sourced from PubChem (CID 74229542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).