tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate

C19H27FN2O8S — CID 131739117

IUPACtert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate
SMILESCOCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C19H27FN2O8S/c1-19(2,3)30-18(24)21-15-10-31(27,28)9-13(17(15)23)6-11-5-12(8-29-4)16(22(25)26)14(20)7-11/h5,7,13,15,17,23H,6,8-10H2,1-4H3,(H,21,24)/t13-,15+,17+/m1/s1
InChIKeyQDCHPQGIXWEQSU-KMFMINBZSA-N
MW462.50 g/mol
LogP1.72
Rot. Bonds6

About tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate (PubChem CID 131739117) has the molecular formula C19H27FN2O8S and a molecular weight of 462.50 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate
PubChem CID131739117
Molecular FormulaC19H27FN2O8S
Molecular Weight462.50 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate
SMILESCOCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C19H27FN2O8S/c1-19(2,3)30-18(24)21-15-10-31(27,28)9-13(17(15)23)6-11-5-12(8-29-4)16(22(25)26)14(20)7-11/h5,7,13,15,17,23H,6,8-10H2,1-4H3,(H,21,24)/t13-,15+,17+/m1/s1
InChIKeyQDCHPQGIXWEQSU-KMFMINBZSA-N
XLogP1.72
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate
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tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195984
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
CID 178017060
(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 141233542
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
tert-butyl N-[4-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 84815333
(3S,4S,5R)-3-[(4-amino-3-butoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196088
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol
CID 66649696
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate (CID 131739117) is tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate is COCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2O)cc(F)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate?
The InChIKey is QDCHPQGIXWEQSU-KMFMINBZSA-N. The full InChI is InChI=1S/C19H27FN2O8S/c1-19(2,3)30-18(24)21-15-10-31(27,28)9-13(17(15)23)6-11-5-12(8-29-4)16(22(25)26)14(20)7-11/h5,7,13,15,17,23H,6,8-10H2,1-4H3,(H,21,24)/t13-,15+,17+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate has a molecular weight of 462.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate is sourced from PubChem (CID 131739117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).