tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate

C19H32F2N2O4 — CID 59205324

IUPACtert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](C1CCC(O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H32F2N2O4/c1-12(13-5-7-14(24)8-6-13)15(22-17(26)27-18(2,3)4)16(25)23-10-9-19(20,21)11-23/h12-15,24H,5-11H2,1-4H3,(H,22,26)/t12-,13?,14?,15-/m0/s1
InChIKeyWCHMQVIXXZAZRE-PPWQZUPISA-N
MW390.47 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate (PubChem CID 59205324) has the molecular formula C19H32F2N2O4 and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate
PubChem CID59205324
Molecular FormulaC19H32F2N2O4
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Nametert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](C1CCC(O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H32F2N2O4/c1-12(13-5-7-14(24)8-6-13)15(22-17(26)27-18(2,3)4)16(25)23-10-9-19(20,21)11-23/h12-15,24H,5-11H2,1-4H3,(H,22,26)/t12-,13?,14?,15-/m0/s1
InChIKeyWCHMQVIXXZAZRE-PPWQZUPISA-N
XLogP2.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate (CID 59205324) is tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate is C[C@@H](C1CCC(O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is WCHMQVIXXZAZRE-PPWQZUPISA-N. The full InChI is InChI=1S/C19H32F2N2O4/c1-12(13-5-7-14(24)8-6-13)15(22-17(26)27-18(2,3)4)16(25)23-10-9-19(20,21)11-23/h12-15,24H,5-11H2,1-4H3,(H,22,26)/t12-,13?,14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 390.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59205324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).