tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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 131740021

IUPACtert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)32-27(22-8-5-4-6-9-22)28(37)36-19-24-10-7-16-34(24)20-26(36)25-15-17-35(33-25)18-21-11-13-23(31)14-12-21/h11-15,17,22,24,26-27H,4-10,16,18-20H2,1-3H3,(H,32,38)/t24-,26+,27+/m1/s1
InChIKeyDIWHZPNGFPLXBM-STXQHDJLSA-N
MW539.70 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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-[1-[(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 131740021) 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-[1-[(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 Nametert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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 CID131740021
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Nametert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)32-27(22-8-5-4-6-9-22)28(37)36-19-24-10-7-16-34(24)20-26(36)25-15-17-35(33-25)18-21-11-13-23(31)14-12-21/h11-15,17,22,24,26-27H,4-10,16,18-20H2,1-3H3,(H,32,38)/t24-,26+,27+/m1/s1
InChIKeyDIWHZPNGFPLXBM-STXQHDJLSA-N
XLogP4.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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-[1-[(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 131740021) is tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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-[1-[(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-[1-[(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]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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 DIWHZPNGFPLXBM-STXQHDJLSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)32-27(22-8-5-4-6-9-22)28(37)36-19-24-10-7-16-34(24)20-26(36)25-15-17-35(33-25)18-21-11-13-23(31)14-12-21/h11-15,17,22,24,26-27H,4-10,16,18-20H2,1-3H3,(H,32,38)/t24-,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S,8aR)-3-[1-[(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-[1-[(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-[1-[(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 131740021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).