(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C14H18N4O2 — CID 165384332

IUPAC(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2CC[C@@H](CN=[N+]=[N-])C2=O)cc1
InChIInChI=1S/C14H18N4O2/c1-10(11-3-5-13(20-2)6-4-11)18-8-7-12(14(18)19)9-16-17-15/h3-6,10,12H,7-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyLMSSLVAJNAFXJL-KFJBMODSSA-N
MW274.32 g/mol
LogP2.91
Rot. Bonds5

About (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 165384332) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID165384332
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2CC[C@@H](CN=[N+]=[N-])C2=O)cc1
InChIInChI=1S/C14H18N4O2/c1-10(11-3-5-13(20-2)6-4-11)18-8-7-12(14(18)19)9-16-17-15/h3-6,10,12H,7-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyLMSSLVAJNAFXJL-KFJBMODSSA-N
XLogP2.91
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
4-(azidomethyl)-1-[3-hydroxy-1-(4-methoxyphenyl)propyl]pyrrolidin-2-one
CID 168655610
4-(2-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 143803089
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 123749070
N-methoxy-1-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxoimidazolidine-4-carboxamide
CID 144516346
4-(azidomethyl)-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168655595
1-[1-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4-dione
CID 79777955
4-(1-hydroxypropyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 123475689
(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
(5R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-5-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,3-oxazolidin-2-one
CID 56968307

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 165384332) is (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(C)N2CC[C@@H](CN=[N+]=[N-])C2=O)cc1.
What is the InChIKey of (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is LMSSLVAJNAFXJL-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(11-3-5-13(20-2)6-4-11)18-8-7-12(14(18)19)9-16-17-15/h3-6,10,12H,7-9H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 165384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).