tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate

C22H31NO4 — CID 139038611

IUPACtert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
SMILESCCCCC[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@@H]1N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C22H31NO4/c1-5-6-8-13-16-18(20(24)27-22(2,3)4)19(16)23-17(14-26-21(23)25)15-11-9-7-10-12-15/h7,9-12,16-19H,5-6,8,13-14H2,1-4H3/t16-,17-,18+,19+/m0/s1
InChIKeyKMARFAXPUIGEON-INDMIFKZSA-N
MW373.49 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate

tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate (PubChem CID 139038611) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
PubChem CID139038611
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
SMILESCCCCC[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@@H]1N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C22H31NO4/c1-5-6-8-13-16-18(20(24)27-22(2,3)4)19(16)23-17(14-26-21(23)25)15-11-9-7-10-12-15/h7,9-12,16-19H,5-6,8,13-14H2,1-4H3/t16-,17-,18+,19+/m0/s1
InChIKeyKMARFAXPUIGEON-INDMIFKZSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870532
tert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 102533701
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
(4R,6R,8R)-8-hexyl-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
CID 15468887
tert-butyl 4-[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]benzoate
CID 68742224
(4S)-3-[(1S,2R)-1-butyl-2-phenylcyclopropanecarbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139115424
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 101273234

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate (CID 139038611) is tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate is CCCCC[C@H]1[C@@H](C(=O)OC(C)(C)C)[C@@H]1N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate?
The InChIKey is KMARFAXPUIGEON-INDMIFKZSA-N. The full InChI is InChI=1S/C22H31NO4/c1-5-6-8-13-16-18(20(24)27-22(2,3)4)19(16)23-17(14-26-21(23)25)15-11-9-7-10-12-15/h7,9-12,16-19H,5-6,8,13-14H2,1-4H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate?
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate is sourced from PubChem (CID 139038611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).