methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate

C18H28FNO2 — CID 143486973

IUPACmethyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate
SMILESCCCC[C@H](C)[C@@H](CCCNC(=O)OC)c1cccc(F)c1
InChIInChI=1S/C18H28FNO2/c1-4-5-8-14(2)17(11-7-12-20-18(21)22-3)15-9-6-10-16(19)13-15/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,20,21)/t14-,17+/m0/s1
InChIKeyPRYSPEASPLMULO-WMLDXEAASA-N
MW309.43 g/mol
LogP4.87
Rot. Bonds9

About methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate

methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate (PubChem CID 143486973) has the molecular formula C18H28FNO2 and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate
PubChem CID143486973
Molecular FormulaC18H28FNO2
Molecular Weight309.43 g/mol
Exact Mass309.21
IUPAC Namemethyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate
SMILESCCCC[C@H](C)[C@@H](CCCNC(=O)OC)c1cccc(F)c1
InChIInChI=1S/C18H28FNO2/c1-4-5-8-14(2)17(11-7-12-20-18(21)22-3)15-9-6-10-16(19)13-15/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,20,21)/t14-,17+/m0/s1
InChIKeyPRYSPEASPLMULO-WMLDXEAASA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-3-methylhexan-1-ol
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2-[1-(3-fluorophenyl)ethylamino]-N-pentylpropanamide
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tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
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5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
CID 154525858
2-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 79446365
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
2-[butyl(ethyl)amino]-2-(3-fluorophenyl)acetic acid
CID 84747268
butyl 2-[1-(3-fluorophenyl)ethylamino]acetate
CID 60680451

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate?
The IUPAC name of methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate (CID 143486973) is methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate.
What is the SMILES notation for methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate?
The canonical SMILES for methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate is CCCC[C@H](C)[C@@H](CCCNC(=O)OC)c1cccc(F)c1.
What is the InChIKey of methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate?
The InChIKey is PRYSPEASPLMULO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H28FNO2/c1-4-5-8-14(2)17(11-7-12-20-18(21)22-3)15-9-6-10-16(19)13-15/h6,9-10,13-14,17H,4-5,7-8,11-12H2,1-3H3,(H,20,21)/t14-,17+/m0/s1.
What are the key properties of methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate?
methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate has a molecular weight of 309.43 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4R,5S)-4-(3-fluorophenyl)-5-methylnonyl]carbamate is sourced from PubChem (CID 143486973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).