methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

C16H18FNO5 — CID 16759033

IUPACmethyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)NC(c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C16H18FNO5/c1-22-14(20)16(8-4-7-12(16)19)13(18-15(21)23-2)10-5-3-6-11(17)9-10/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1
InChIKeyOUTQIVMXKXTDLN-FQNRMIAFSA-N
MW323.32 g/mol
LogP2.14
Rot. Bonds4

About methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 16759033) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID16759033
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namemethyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)NC(c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C16H18FNO5/c1-22-14(20)16(8-4-7-12(16)19)13(18-15(21)23-2)10-5-3-6-11(17)9-10/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1
InChIKeyOUTQIVMXKXTDLN-FQNRMIAFSA-N
XLogP2.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (CID 16759033) is methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is COC(=O)NC(c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is OUTQIVMXKXTDLN-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-22-14(20)16(8-4-7-12(16)19)13(18-15(21)23-2)10-5-3-6-11(17)9-10/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1.
What are the key properties of methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 323.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 16759033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).