methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate

C33H44N2O7 — CID 90274499

IUPACmethyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
SMILESCOC(=O)C(O)(COc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c1)C1CCCC1
InChIInChI=1S/C33H44N2O7/c1-32(2,3)42-31(38)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(39,30(37)40-4)27-12-5-6-13-27/h7-11,14,19-20,24,27,39H,5-6,12-13,15-18,21-22H2,1-4H3,(H,34,38)
InChIKeyGJFIPNCJGHSNLC-UHFFFAOYSA-N
MW580.72 g/mol
LogP5.20
Rot. Bonds9

About methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate

methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate (PubChem CID 90274499) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
PubChem CID90274499
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Namemethyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
SMILESCOC(=O)C(O)(COc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c1)C1CCCC1
InChIInChI=1S/C33H44N2O7/c1-32(2,3)42-31(38)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(39,30(37)40-4)27-12-5-6-13-27/h7-11,14,19-20,24,27,39H,5-6,12-13,15-18,21-22H2,1-4H3,(H,34,38)
InChIKeyGJFIPNCJGHSNLC-UHFFFAOYSA-N
XLogP5.20
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 67116187
benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
CID 158131199
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 89426628
tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 160959308
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271
3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
CID 123647429
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;[3-(2,3-dihydroxypropoxy)phenyl]-[4-(3-ethylphenyl)piperidin-1-yl]methanone;[4-(3-ethylphenyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone;methyl 3-hydroxybenzoate;methyl 3-prop-2-enoxybenzoate;3-prop-2-enoxybenzoic acid
CID 161174087
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725228
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate?
The IUPAC name of methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate (CID 90274499) is methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate is COC(=O)C(O)(COc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c1)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate?
The InChIKey is GJFIPNCJGHSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-32(2,3)42-31(38)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(39,30(37)40-4)27-12-5-6-13-27/h7-11,14,19-20,24,27,39H,5-6,12-13,15-18,21-22H2,1-4H3,(H,34,38).
What are the key properties of methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate?
methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate has a molecular weight of 580.72 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate is sourced from PubChem (CID 90274499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).