benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate

C33H41N3O4 — CID 68963428

IUPACbenzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
SMILESC[C@@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@@H]1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H41N3O4/c1-24-21-36(19-18-30(24)34-27-16-11-17-28(20-27)35-32(38)40-33(2,3)4)22-29(26-14-9-6-10-15-26)31(37)39-23-25-12-7-5-8-13-25/h5-17,20,24,29-30,34H,18-19,21-23H2,1-4H3,(H,35,38)/t24-,29?,30+/m1/s1
InChIKeyBZCDTUPTOYOUEY-JWGFOWBUSA-N
MW543.71 g/mol
LogP6.68
Rot. Bonds9

About benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate

benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate (PubChem CID 68963428) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
PubChem CID68963428
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Namebenzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
SMILESC[C@@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@@H]1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H41N3O4/c1-24-21-36(19-18-30(24)34-27-16-11-17-28(20-27)35-32(38)40-33(2,3)4)22-29(26-14-9-6-10-15-26)31(37)39-23-25-12-7-5-8-13-25/h5-17,20,24,29-30,34H,18-19,21-23H2,1-4H3,(H,35,38)/t24-,29?,30+/m1/s1
InChIKeyBZCDTUPTOYOUEY-JWGFOWBUSA-N
XLogP6.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 69084298
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
N-[3-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]phenyl]acetamide
CID 68964157
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 68957737
tert-butyl N-[3-[[(3R,4S)-3-methylpiperidin-4-yl]amino]phenyl]carbamate
CID 68959408
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
CID 11677570
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The IUPAC name of benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate (CID 68963428) is benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate is C[C@@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@@H]1Nc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
The InChIKey is BZCDTUPTOYOUEY-JWGFOWBUSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-24-21-36(19-18-30(24)34-27-16-11-17-28(20-27)35-32(38)40-33(2,3)4)22-29(26-14-9-6-10-15-26)31(37)39-23-25-12-7-5-8-13-25/h5-17,20,24,29-30,34H,18-19,21-23H2,1-4H3,(H,35,38)/t24-,29?,30+/m1/s1.
What are the key properties of benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate?
benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate has a molecular weight of 543.71 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 68963428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).