trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate

C19H25NO3 — CID 51031999

IUPACtrans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](C2=NOC(c3ccccc3)C2)C1(C)C
InChIInChI=1S/C19H25NO3/c1-18(2)14(10-11-19(18,3)17(21)22-4)15-12-16(23-20-15)13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16?,19+/m1/s1
InChIKeyPZWZAWABGABAPO-QWNRATHESA-N
MW315.41 g/mol
LogP4.12
Rot. Bonds3

About trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate

trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate (PubChem CID 51031999) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
PubChem CID51031999
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametrans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](C2=NOC(c3ccccc3)C2)C1(C)C
InChIInChI=1S/C19H25NO3/c1-18(2)14(10-11-19(18,3)17(21)22-4)15-12-16(23-20-15)13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16?,19+/m1/s1
InChIKeyPZWZAWABGABAPO-QWNRATHESA-N
XLogP4.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)acetamide
CID 121221970
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl 1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 2750766
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 71886872
methyl 4-[[(5R)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
CID 94463007
3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one
CID 102453464
ethyl (5-phenyl-4,5-dihydro-1,2-oxazol-3-yl) carbonate
CID 23064923
trimethyl (2S,4aR,8aS,9aR)-2-phenyl-2,3,4a,5,6,8,9,9a-octahydrobenzo[f][1]benzofuran-7,7,8a-tricarboxylate
CID 102006487
N'-(4-ethoxybenzoyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 55863429
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 87557465

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate (CID 51031999) is trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate is COC(=O)[C@]1(C)CC[C@H](C2=NOC(c3ccccc3)C2)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The InChIKey is PZWZAWABGABAPO-QWNRATHESA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2)14(10-11-19(18,3)17(21)22-4)15-12-16(23-20-15)13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16?,19+/m1/s1.
What are the key properties of trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 51031999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).