trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid

C30H29F2N3O5 — CID 56968295

IUPACtrans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C
InChIInChI=1S/C30H29F2N3O5/c1-16-28(18-10-19(31)13-20(32)11-18)40-30(38)35(16)15-25-21(5-7-27(33-25)34-8-3-9-34)23-12-17(4-6-26(23)39-2)22-14-24(22)29(36)37/h4-7,10-13,16,22,24,28H,3,8-9,14-15H2,1-2H3,(H,36,37)/t16-,22+,24-,28-/m0/s1
InChIKeySEJCHIQDVKQMHE-DCFKYUCJSA-N
MW549.57 g/mol
LogP5.52
Rot. Bonds8

About trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 56968295) has the molecular formula C30H29F2N3O5 and a molecular weight of 549.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID56968295
Molecular FormulaC30H29F2N3O5
Molecular Weight549.57 g/mol
Exact Mass549.21
IUPAC Nametrans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C
InChIInChI=1S/C30H29F2N3O5/c1-16-28(18-10-19(31)13-20(32)11-18)40-30(38)35(16)15-25-21(5-7-27(33-25)34-8-3-9-34)23-12-17(4-6-26(23)39-2)22-14-24(22)29(36)37/h4-7,10-13,16,22,24,28H,3,8-9,14-15H2,1-2H3,(H,36,37)/t16-,22+,24-,28-/m0/s1
InChIKeySEJCHIQDVKQMHE-DCFKYUCJSA-N
XLogP5.52
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid (CID 56968295) is trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid is COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SEJCHIQDVKQMHE-DCFKYUCJSA-N. The full InChI is InChI=1S/C30H29F2N3O5/c1-16-28(18-10-19(31)13-20(32)11-18)40-30(38)35(16)15-25-21(5-7-27(33-25)34-8-3-9-34)23-12-17(4-6-26(23)39-2)22-14-24(22)29(36)37/h4-7,10-13,16,22,24,28H,3,8-9,14-15H2,1-2H3,(H,36,37)/t16-,22+,24-,28-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 56968295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).