cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate

C20H22N2O4 — CID 170509621

IUPACcis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C1
InChIInChI=1S/C20H22N2O4/c1-25-20(24)15-8-7-14(11-15)19(23)22-10-9-17-16(12-22)21-18(26-17)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyGYQVGVDZGXIZQD-LSDHHAIUSA-N
MW354.41 g/mol
LogP2.82
Rot. Bonds3

About cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate (PubChem CID 170509621) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
PubChem CID170509621
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namecis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C1
InChIInChI=1S/C20H22N2O4/c1-25-20(24)15-8-7-14(11-15)19(23)22-10-9-17-16(12-22)21-18(26-17)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyGYQVGVDZGXIZQD-LSDHHAIUSA-N
XLogP2.82
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 169419842
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504699
[1-(2-hydroxyethyl)piperidin-3-yl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170503407
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
2-[3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-1-yl]acetamide
CID 169422021
2-(cyclopropylamino)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 170504582
(1-methylpyrrolidin-3-yl)-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170512029
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
CID 171710794
(3-methyl-1,2-oxazol-5-yl)-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504606
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[2-(3,5-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503658

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate (CID 170509621) is cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is GYQVGVDZGXIZQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-20(24)15-8-7-14(11-15)19(23)22-10-9-17-16(12-22)21-18(26-17)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 170509621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).