methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate

C30H40N2O4 — CID 129098198

IUPACmethyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H40N2O4/c1-30(2,3)36-29(34)32(27-19-26(27)25-8-6-5-7-9-25)21-24-14-16-31(17-15-24)20-23-12-10-22(11-13-23)18-28(33)35-4/h5-13,24,26-27H,14-21H2,1-4H3/t26-,27+/m0/s1
InChIKeyOBBHVTYJKRFDRJ-RRPNLBNLSA-N
MW492.66 g/mol
LogP5.41
Rot. Bonds8

About methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate

methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate (PubChem CID 129098198) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
PubChem CID129098198
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Namemethyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H40N2O4/c1-30(2,3)36-29(34)32(27-19-26(27)25-8-6-5-7-9-25)21-24-14-16-31(17-15-24)20-23-12-10-22(11-13-23)18-28(33)35-4/h5-13,24,26-27H,14-21H2,1-4H3/t26-,27+/m0/s1
InChIKeyOBBHVTYJKRFDRJ-RRPNLBNLSA-N
XLogP5.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate (CID 129098198) is methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate?
The InChIKey is OBBHVTYJKRFDRJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-30(2,3)36-29(34)32(27-19-26(27)25-8-6-5-7-9-25)21-24-14-16-31(17-15-24)20-23-12-10-22(11-13-23)18-28(33)35-4/h5-13,24,26-27H,14-21H2,1-4H3/t26-,27+/m0/s1.
What are the key properties of methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate?
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate has a molecular weight of 492.66 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 129098198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).