[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid

C17H25ClFNO4 — CID 141102811

IUPAC[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid
SMILESCCCCCOc1c(F)cc(CC[C@](C)(CO)NC(=O)O)cc1Cl
InChIInChI=1S/C17H25ClFNO4/c1-3-4-5-8-24-15-13(18)9-12(10-14(15)19)6-7-17(2,11-21)20-16(22)23/h9-10,20-21H,3-8,11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyHOUQRJJQHRVWIB-QGZVFWFLSA-N
MW361.84 g/mol
LogP4.00
Rot. Bonds10

About [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid

[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid (PubChem CID 141102811) has the molecular formula C17H25ClFNO4 and a molecular weight of 361.84 g/mol. Its IUPAC name is [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid
PubChem CID141102811
Molecular FormulaC17H25ClFNO4
Molecular Weight361.84 g/mol
Exact Mass361.15
IUPAC Name[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid
SMILESCCCCCOc1c(F)cc(CC[C@](C)(CO)NC(=O)O)cc1Cl
InChIInChI=1S/C17H25ClFNO4/c1-3-4-5-8-24-15-13(18)9-12(10-14(15)19)6-7-17(2,11-21)20-16(22)23/h9-10,20-21H,3-8,11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyHOUQRJJQHRVWIB-QGZVFWFLSA-N
XLogP4.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
[(2R)-1-hydroxy-2-methylheptan-2-yl]carbamic acid
CID 122585214
(1-hydroxy-2-methylheptan-2-yl)carbamic acid
CID 122585217
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
[(2R)-1-hydroxy-4-(4-hydroxyphenyl)-2-methylbutan-2-yl]carbamic acid
CID 68992190
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3,5-difluoro-2-pentoxybenzoyl chloride
CID 91655224
ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
CID 70827899

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid (CID 141102811) is [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid is CCCCCOc1c(F)cc(CC[C@](C)(CO)NC(=O)O)cc1Cl.
What is the InChIKey of [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The InChIKey is HOUQRJJQHRVWIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25ClFNO4/c1-3-4-5-8-24-15-13(18)9-12(10-14(15)19)6-7-17(2,11-21)20-16(22)23/h9-10,20-21H,3-8,11H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid has a molecular weight of 361.84 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 141102811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).