benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate

C25H27N5O5 — CID 101041602

IUPACbenzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](N=[N+]=[N-])[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O5/c1-17-22(19-12-6-3-7-13-19)35-25(33)30(17)23(31)21(27-28-26)20-14-8-9-15-29(20)24(32)34-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20-,21-,22-/m0/s1
InChIKeyBDOCRESCPPHDLG-MQGJPIDWSA-N
MW477.52 g/mol
LogP4.97
Rot. Bonds6

About benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate

benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 101041602) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID101041602
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Namebenzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](N=[N+]=[N-])[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O5/c1-17-22(19-12-6-3-7-13-19)35-25(33)30(17)23(31)21(27-28-26)20-14-8-9-15-29(20)24(32)34-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20-,21-,22-/m0/s1
InChIKeyBDOCRESCPPHDLG-MQGJPIDWSA-N
XLogP4.97
TPSA124.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[1-hydroxy-2-methyl-3-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 85314624
tert-butyl 2-[(1R,2R)-1-hydroxy-2-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 130377218
benzyl (2S)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 129134942
benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
CID 15894128
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl N-[(2S)-2-benzyl-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 10838182
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
(4R,5S)-3-[(2S)-2-methoxy-3-phenylmethoxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10981479
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2S,3R)-2-methyl-3-(methylamino)piperidine-1-carboxylate
CID 68500864

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 101041602) is benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](N=[N+]=[N-])[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is BDOCRESCPPHDLG-MQGJPIDWSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-17-22(19-12-6-3-7-13-19)35-25(33)30(17)23(31)21(27-28-26)20-14-8-9-15-29(20)24(32)34-16-18-10-4-2-5-11-18/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20-,21-,22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate?
benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1S)-1-azido-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 101041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).