tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate

C17H29FN2O4 — CID 70338292

IUPACtert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(F)C1)C1CCC(O)CC1
InChIInChI=1S/C17H29FN2O4/c1-17(2,3)24-16(23)19-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h11-14,21H,4-10H2,1-3H3,(H,19,23)
InChIKeyUBNDHDSQQJOUCI-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate (PubChem CID 70338292) has the molecular formula C17H29FN2O4 and a molecular weight of 344.43 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate
PubChem CID70338292
Molecular FormulaC17H29FN2O4
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(F)C1)C1CCC(O)CC1
InChIInChI=1S/C17H29FN2O4/c1-17(2,3)24-16(23)19-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h11-14,21H,4-10H2,1-3H3,(H,19,23)
InChIKeyUBNDHDSQQJOUCI-UHFFFAOYSA-N
XLogP2.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate (CID 70338292) is tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCC(F)C1)C1CCC(O)CC1.
What is the InChIKey of tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is UBNDHDSQQJOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O4/c1-17(2,3)24-16(23)19-14(11-4-6-13(21)7-5-11)15(22)20-9-8-12(18)10-20/h11-14,21H,4-10H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 344.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 70338292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).