tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate

C30H46F2N2O7 — CID 68560959

IUPACtert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate
SMILESCOCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H46F2N2O7/c1-19-28(39-17-20-9-7-6-8-10-20)40-18-25(34(19)29(37)41-30(2,3)4)27(36)24(33-26(35)11-12-38-5)15-21-13-22(31)16-23(32)14-21/h13-14,16,19-20,24-25,27-28,36H,6-12,15,17-18H2,1-5H3,(H,33,35)/t19-,24-,25+,27-,28+/m0/s1
InChIKeyVUGPWGJXXYOHPQ-LLFHJXMASA-N
MW584.70 g/mol
LogP4.34
Rot. Bonds11

About tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate

tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate (PubChem CID 68560959) has the molecular formula C30H46F2N2O7 and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate
PubChem CID68560959
Molecular FormulaC30H46F2N2O7
Molecular Weight584.70 g/mol
Exact Mass584.33
IUPAC Nametert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate
SMILESCOCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H46F2N2O7/c1-19-28(39-17-20-9-7-6-8-10-20)40-18-25(34(19)29(37)41-30(2,3)4)27(36)24(33-26(35)11-12-38-5)15-21-13-22(31)16-23(32)14-21/h13-14,16,19-20,24-25,27-28,36H,6-12,15,17-18H2,1-5H3,(H,33,35)/t19-,24-,25+,27-,28+/m0/s1
InChIKeyVUGPWGJXXYOHPQ-LLFHJXMASA-N
XLogP4.34
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate with MolForge

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Related Compounds

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CID 58972249
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tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
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tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
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tert-butyl (2R,6S)-2-[(1S,2S)-2-[(3,5-difluorophenyl)methyl]-1-(methoxymethoxy)-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]-6-methylpiperidine-1-carboxylate
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tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 10439809
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
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tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate
CID 59753460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate (CID 68560959) is tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate is COCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate?
The InChIKey is VUGPWGJXXYOHPQ-LLFHJXMASA-N. The full InChI is InChI=1S/C30H46F2N2O7/c1-19-28(39-17-20-9-7-6-8-10-20)40-18-25(34(19)29(37)41-30(2,3)4)27(36)24(33-26(35)11-12-38-5)15-21-13-22(31)16-23(32)14-21/h13-14,16,19-20,24-25,27-28,36H,6-12,15,17-18H2,1-5H3,(H,33,35)/t19-,24-,25+,27-,28+/m0/s1.
What are the key properties of tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate?
tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate is sourced from PubChem (CID 68560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).