tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C27H42F2N4O6 — CID 58263079

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58263079) has the molecular formula C27H42F2N4O6 and a molecular weight of 556.65 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58263079
• Molecular Formula: C27H42F2N4O6
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.31
• IUPAC Name: tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H42F2N4O6/c1-6-9-18(21(34)23(36)30-15-7-2)31-22(35)19-10-8-16-33(19)24(37)20(32-25(38)39-26(3,4)5)17-11-13-27(28,29)14-12-17/h7,17-20H,2,6,8-16H2,1,3-5H3,(H,30,36)(H,31,35)(H,32,38)
• InChIKey: MKSFMUKRALAZJK-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58263079) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is MKSFMUKRALAZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2N4O6/c1-6-9-18(21(34)23(36)30-15-7-2)31-22(35)19-10-8-16-33(19)24(37)20(32-25(38)39-26(3,4)5)17-11-13-27(28,29)14-12-17/h7,17-20H,2,6,8-16H2,1,3-5H3,(H,30,36)(H,31,35)(H,32,38).

What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 556.65 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58263079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).