[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H30FNO6 — CID 121462070

IUPAC[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cc(F)ccc1[C@H](OC1CC1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30FNO6/c1-12(23-20(25)29-21(3,4)5)19(24)27-13(2)18(28-15-8-9-15)16-10-7-14(22)11-17(16)26-6/h7,10-13,15,18H,8-9H2,1-6H3,(H,23,25)/t12-,13-,18+/m0/s1
InChIKeyNQIBAPYXBOAAKM-ZJNRKIDTSA-N
MW411.47 g/mol
LogP3.90
Rot. Bonds8

About [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462070) has the molecular formula C21H30FNO6 and a molecular weight of 411.47 g/mol. Its IUPAC name is [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462070
Molecular FormulaC21H30FNO6
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cc(F)ccc1[C@H](OC1CC1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30FNO6/c1-12(23-20(25)29-21(3,4)5)19(24)27-13(2)18(28-15-8-9-15)16-10-7-14(22)11-17(16)26-6/h7,10-13,15,18H,8-9H2,1-6H3,(H,23,25)/t12-,13-,18+/m0/s1
InChIKeyNQIBAPYXBOAAKM-ZJNRKIDTSA-N
XLogP3.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292809
[(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462138
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462070) is [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cc(F)ccc1[C@H](OC1CC1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NQIBAPYXBOAAKM-ZJNRKIDTSA-N. The full InChI is InChI=1S/C21H30FNO6/c1-12(23-20(25)29-21(3,4)5)19(24)27-13(2)18(28-15-8-9-15)16-10-7-14(22)11-17(16)26-6/h7,10-13,15,18H,8-9H2,1-6H3,(H,23,25)/t12-,13-,18+/m0/s1.
What are the key properties of [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 411.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).