methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate

C18H17FN2O3 — CID 59596690

IUPACmethyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate
SMILESCOC(=O)[C@@H](N)CC#Cc1ccc(OCc2ccccc2F)cn1
InChIInChI=1S/C18H17FN2O3/c1-23-18(22)17(20)8-4-6-14-9-10-15(11-21-14)24-12-13-5-2-3-7-16(13)19/h2-3,5,7,9-11,17H,8,12,20H2,1H3/t17-/m0/s1
InChIKeyQMSLCDWQRFUPHQ-KRWDZBQOSA-N
MW328.34 g/mol
LogP2.04
Rot. Bonds5

About methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate

methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate (PubChem CID 59596690) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate
PubChem CID59596690
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Namemethyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate
SMILESCOC(=O)[C@@H](N)CC#Cc1ccc(OCc2ccccc2F)cn1
InChIInChI=1S/C18H17FN2O3/c1-23-18(22)17(20)8-4-6-14-9-10-15(11-21-14)24-12-13-5-2-3-7-16(13)19/h2-3,5,7,9-11,17H,8,12,20H2,1H3/t17-/m0/s1
InChIKeyQMSLCDWQRFUPHQ-KRWDZBQOSA-N
XLogP2.04
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate?
The IUPAC name of methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate (CID 59596690) is methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate?
The canonical SMILES for methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate is COC(=O)[C@@H](N)CC#Cc1ccc(OCc2ccccc2F)cn1.
What is the InChIKey of methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate?
The InChIKey is QMSLCDWQRFUPHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-23-18(22)17(20)8-4-6-14-9-10-15(11-21-14)24-12-13-5-2-3-7-16(13)19/h2-3,5,7,9-11,17H,8,12,20H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate?
methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate has a molecular weight of 328.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]pent-4-ynoate is sourced from PubChem (CID 59596690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).