methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate

C22H29ClN2O4 — CID 140551228

IUPACmethyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(Cl)c1-c1ccc(C)o1)[C@@H]1CCCNC1
InChIInChI=1S/C22H29ClN2O4/c1-15-9-10-19(29-15)20-17(7-3-8-18(20)23)22(27,16-6-4-12-24-14-16)11-5-13-25-21(26)28-2/h3,7-10,16,24,27H,4-6,11-14H2,1-2H3,(H,25,26)/t16-,22?/m1/s1
InChIKeyWKLCEUFPSZYHDA-XESZBRCGSA-N
MW420.94 g/mol
LogP4.23
Rot. Bonds7

About methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate

methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (PubChem CID 140551228) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
PubChem CID140551228
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Namemethyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(Cl)c1-c1ccc(C)o1)[C@@H]1CCCNC1
InChIInChI=1S/C22H29ClN2O4/c1-15-9-10-19(29-15)20-17(7-3-8-18(20)23)22(27,16-6-4-12-24-14-16)11-5-13-25-21(26)28-2/h3,7-10,16,24,27H,4-6,11-14H2,1-2H3,(H,25,26)/t16-,22?/m1/s1
InChIKeyWKLCEUFPSZYHDA-XESZBRCGSA-N
XLogP4.23
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 91367127
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68516747
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 59332943
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
CID 76641043
[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68850063
N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 68698333
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 89329107

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (CID 140551228) is methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is COC(=O)NCCCC(O)(c1cccc(Cl)c1-c1ccc(C)o1)[C@@H]1CCCNC1.
What is the InChIKey of methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The InChIKey is WKLCEUFPSZYHDA-XESZBRCGSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-15-9-10-19(29-15)20-17(7-3-8-18(20)23)22(27,16-6-4-12-24-14-16)11-5-13-25-21(26)28-2/h3,7-10,16,24,27H,4-6,11-14H2,1-2H3,(H,25,26)/t16-,22?/m1/s1.
What are the key properties of methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate has a molecular weight of 420.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 140551228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).