methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate

C20H26FN3O3 — CID 118429921

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIInChI=1S/C20H26FN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1
InChIKeyKSQKMAYGHCGBRP-FQEVSTJZSA-N
MW375.44 g/mol
LogP4.21
Rot. Bonds7

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate (PubChem CID 118429921) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate
PubChem CID118429921
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIInChI=1S/C20H26FN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1
InChIKeyKSQKMAYGHCGBRP-FQEVSTJZSA-N
XLogP4.21
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate (CID 118429921) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate?
The InChIKey is KSQKMAYGHCGBRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate has a molecular weight of 375.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).