tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate

C30H41ClN2O5 — CID 70284335

IUPACtert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H41ClN2O5/c1-5-21-10-6-11-22(18-21)27-24(13-7-14-25(27)31)30(37,15-9-16-32-26(35)20-34)23-12-8-17-33(19-23)28(36)38-29(2,3)4/h6-7,10-11,13-14,18,23,34,37H,5,8-9,12,15-17,19-20H2,1-4H3,(H,32,35)
InChIKeyYDDRSTWSCDJZRF-UHFFFAOYSA-N
MW545.12 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate

tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate (PubChem CID 70284335) has the molecular formula C30H41ClN2O5 and a molecular weight of 545.12 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
PubChem CID70284335
Molecular FormulaC30H41ClN2O5
Molecular Weight545.12 g/mol
Exact Mass544.27
IUPAC Nametert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H41ClN2O5/c1-5-21-10-6-11-22(18-21)27-24(13-7-14-25(27)31)30(37,15-9-16-32-26(35)20-34)23-12-8-17-33(19-23)28(36)38-29(2,3)4/h6-7,10-11,13-14,18,23,34,37H,5,8-9,12,15-17,19-20H2,1-4H3,(H,32,35)
InChIKeyYDDRSTWSCDJZRF-UHFFFAOYSA-N
XLogP5.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
CID 68515441
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68518501
[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516030
methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68516145
[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68781924
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68517514
[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516244
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate
CID 25098435
tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate
CID 59404665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate (CID 70284335) is tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate?
The InChIKey is YDDRSTWSCDJZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O5/c1-5-21-10-6-11-22(18-21)27-24(13-7-14-25(27)31)30(37,15-9-16-32-26(35)20-34)23-12-8-17-33(19-23)28(36)38-29(2,3)4/h6-7,10-11,13-14,18,23,34,37H,5,8-9,12,15-17,19-20H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate has a molecular weight of 545.12 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 70284335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).