tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate

C13H21N3O5 — CID 130394429

IUPACtert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate
SMILESCON1C(=O)[C@H](CC2CCNC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)15-9(11(18)16(15)20-4)7-8-5-6-14-10(8)17/h8-9H,5-7H2,1-4H3,(H,14,17)/t8?,9-/m0/s1
InChIKeyCCRFFYSOLWKZEO-GKAPJAKFSA-N
MW299.33 g/mol
LogP0.44
Rot. Bonds3

About tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate

tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate (PubChem CID 130394429) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate
PubChem CID130394429
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Nametert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate
SMILESCON1C(=O)[C@H](CC2CCNC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)15-9(11(18)16(15)20-4)7-8-5-6-14-10(8)17/h8-9H,5-7H2,1-4H3,(H,14,17)/t8?,9-/m0/s1
InChIKeyCCRFFYSOLWKZEO-GKAPJAKFSA-N
XLogP0.44
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2-methoxy-3-oxo-4-[[(5R)-1-tricyclo[3.1.0.02,6]hexanyl]methyl]diazetidine-1-carboxylate
CID 130394633
tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
CID 130394628
tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
CID 105467597
tert-butyl 5-(dimethylcarbamoyl)-2,2-dimethyl-4-[(2-oxopyrrolidin-3-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 166836825
tert-butyl N-amino-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 162739122
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782
tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate (CID 130394429) is tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate is CON1C(=O)[C@H](CC2CCNC2=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate?
The InChIKey is CCRFFYSOLWKZEO-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)15-9(11(18)16(15)20-4)7-8-5-6-14-10(8)17/h8-9H,5-7H2,1-4H3,(H,14,17)/t8?,9-/m0/s1.
What are the key properties of tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate?
tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-methoxy-3-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]diazetidine-1-carboxylate is sourced from PubChem (CID 130394429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).