(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide

C19H25FN2O2 — CID 129446468

IUPAC(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide
SMILESNC(=O)[C@H](CN[C@@H]1[C@H]2CCO[C@H]2C12CCC2)Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O2/c20-14-4-2-12(3-5-14)10-13(18(21)23)11-22-16-15-6-9-24-17(15)19(16)7-1-8-19/h2-5,13,15-17,22H,1,6-11H2,(H2,21,23)/t13-,15+,16+,17+/m0/s1
InChIKeyXJKYMIVCZBPBTK-RKTXRCNFSA-N
MW332.42 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide

(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide (PubChem CID 129446468) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide
PubChem CID129446468
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide
SMILESNC(=O)[C@H](CN[C@@H]1[C@H]2CCO[C@H]2C12CCC2)Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O2/c20-14-4-2-12(3-5-14)10-13(18(21)23)11-22-16-15-6-9-24-17(15)19(16)7-1-8-19/h2-5,13,15-17,22H,1,6-11H2,(H2,21,23)/t13-,15+,16+,17+/m0/s1
InChIKeyXJKYMIVCZBPBTK-RKTXRCNFSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-fluoro-5-[[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]methyl]phenyl]methanol
CID 124845133
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391824
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392168
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
[2-fluoro-5-[[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]methyl]phenyl]methanol
CID 129424183
(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 95583323
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998
(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol
CID 124626893
(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 95583426
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
2-phenyl-1-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)propan-2-ol
CID 109379493
2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109470838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide (CID 129446468) is (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide is NC(=O)[C@H](CN[C@@H]1[C@H]2CCO[C@H]2C12CCC2)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide?
The InChIKey is XJKYMIVCZBPBTK-RKTXRCNFSA-N. The full InChI is InChI=1S/C19H25FN2O2/c20-14-4-2-12(3-5-14)10-13(18(21)23)11-22-16-15-6-9-24-17(15)19(16)7-1-8-19/h2-5,13,15-17,22H,1,6-11H2,(H2,21,23)/t13-,15+,16+,17+/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide?
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide has a molecular weight of 332.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl]-3-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]propanamide is sourced from PubChem (CID 129446468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).