tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31NO4 — CID 86721155

IUPACtert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-16-14-19(15-17-28)18-10-12-21(13-11-18)23-22(24(23)25(29)31-4)20-8-6-5-7-9-20/h5-14,22-24H,15-17H2,1-4H3/t22-,23-,24-/m1/s1
InChIKeyGBZLGDOYDZXERO-WXFUMESZSA-N
MW433.55 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86721155) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86721155
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nametert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-16-14-19(15-17-28)18-10-12-21(13-11-18)23-22(24(23)25(29)31-4)20-8-6-5-7-9-20/h5-14,22-24H,15-17H2,1-4H3/t22-,23-,24-/m1/s1
InChIKeyGBZLGDOYDZXERO-WXFUMESZSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86721155) is tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GBZLGDOYDZXERO-WXFUMESZSA-N. The full InChI is InChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-16-14-19(15-17-28)18-10-12-21(13-11-18)23-22(24(23)25(29)31-4)20-8-6-5-7-9-20/h5-14,22-24H,15-17H2,1-4H3/t22-,23-,24-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).