tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C30H42FN5O3 — CID 131740022

About tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 131740022) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 131740022
• Molecular Formula: C30H42FN5O3
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.33
• IUPAC Name: tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)33-27(22-8-5-4-6-9-22)28(37)35-19-24-10-7-17-34(24)20-26(35)25-15-16-32-36(25)18-21-11-13-23(31)14-12-21/h11-16,22,24,26-27H,4-10,17-20H2,1-3H3,(H,33,38)/t24-,26+,27+/m1/s1
• InChIKey: CTJVTWDQAVAMBU-STXQHDJLSA-N
• XLogP: 4.89
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 131740022) is tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is CTJVTWDQAVAMBU-STXQHDJLSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)33-27(22-8-5-4-6-9-22)28(37)35-19-24-10-7-17-34(24)20-26(35)25-15-16-32-36(25)18-21-11-13-23(31)14-12-21/h11-16,22,24,26-27H,4-10,17-20H2,1-3H3,(H,33,38)/t24-,26+,27+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 539.70 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 131740022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).