cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide

C16H21FN2O3 — CID 98763479

IUPACcis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
SMILESCCO[C@@H]1C[C@@H]1C(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C16H21FN2O3/c1-2-22-14-8-13(14)16(21)19-9-11(15(18)20)7-10-3-5-12(17)6-4-10/h3-6,11,13-14H,2,7-9H2,1H3,(H2,18,20)(H,19,21)/t11-,13-,14+/m0/s1
InChIKeyBPYYXVBEMTUHLW-FPMFFAJLSA-N
MW308.35 g/mol
LogP1.01
Rot. Bonds8

About cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide

cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide (PubChem CID 98763479) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
PubChem CID98763479
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Namecis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
SMILESCCO[C@@H]1C[C@@H]1C(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C16H21FN2O3/c1-2-22-14-8-13(14)16(21)19-9-11(15(18)20)7-10-3-5-12(17)6-4-10/h3-6,11,13-14H,2,7-9H2,1H3,(H2,18,20)(H,19,21)/t11-,13-,14+/m0/s1
InChIKeyBPYYXVBEMTUHLW-FPMFFAJLSA-N
XLogP1.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
CID 95590887
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
trans-(1R,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-phenylcyclopropane-1-carboxamide
CID 124735793
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 95583426
2-[(4-fluorophenyl)methyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 56819891
N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-5-ethylfuran-2-carboxamide
CID 95583298
3-(4-fluorophenyl)-2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]propanamide
CID 56819888
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(2S)-2-phenylbutanoyl]amino]propanamide
CID 95583434
N-[4-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 60587594
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-ethylthiadiazole-5-carboxamide
CID 56819872
4-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]benzoic acid
CID 119165465

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide (CID 98763479) is cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide is CCO[C@@H]1C[C@@H]1C(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide?
The InChIKey is BPYYXVBEMTUHLW-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-2-22-14-8-13(14)16(21)19-9-11(15(18)20)7-10-3-5-12(17)6-4-10/h3-6,11,13-14H,2,7-9H2,1H3,(H2,18,20)(H,19,21)/t11-,13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide is sourced from PubChem (CID 98763479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).