tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate

C19H23F2N3O2 — CID 164682595

IUPACtert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C19H23F2N3O2/c1-12(24-17(25)26-18(2,3)4)19(22,13-5-8-15(20)9-6-13)14-7-10-16(21)23-11-14/h5-12H,22H2,1-4H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyCNHGTFSDDHMEBV-BUXKBTBVSA-N
MW363.41 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate

tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate (PubChem CID 164682595) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate
PubChem CID164682595
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C19H23F2N3O2/c1-12(24-17(25)26-18(2,3)4)19(22,13-5-8-15(20)9-6-13)14-7-10-16(21)23-11-14/h5-12H,22H2,1-4H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyCNHGTFSDDHMEBV-BUXKBTBVSA-N
XLogP3.48
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tert-Butyl [(2s)-1-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)-3-Phenylpropan-2-Yl]carbamate
CID 91885509
{1-[(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylcarbamoyl)-methyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 9805850
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide
CID 10270128
5,5-Bis-(3-fluoro-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347348
(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 14347349
5,5-Bis-(4-fluoro-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347351
(2E)-5,5-bis(4-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 14347352
{1-[(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylcarbamoyl)-methyl]-pyrrolidin-3-yl}-carbamic acid tert-butyl ester
CID 18735143
5-[(4S,5S)-4-(4-Fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyridin-2(1H)-one
CID 136088971
1-(2-(3-(Prop-1-en-2-yl)phenyl)propan-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 753418
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
Methyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3503413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate (CID 164682595) is tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate?
The InChIKey is CNHGTFSDDHMEBV-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-12(24-17(25)26-18(2,3)4)19(22,13-5-8-15(20)9-6-13)14-7-10-16(21)23-11-14/h5-12H,22H2,1-4H3,(H,24,25)/t12-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate?
tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate is sourced from PubChem (CID 164682595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).