tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate

C27H32FN5O4 — CID 59575598

IUPACtert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1
InChIInChI=1S/C27H32FN5O4/c1-5-18-6-9-21(15-29)32(18)25(35)23(31-26(36)37-27(2,3)4)17-12-19-7-8-20(13-17)33(19)24(34)16-10-11-30-22(28)14-16/h1,10-11,14,17-21,23H,6-9,12-13H2,2-4H3,(H,31,36)/t17?,18-,19?,20?,21-,23-/m0/s1
InChIKeyCPTTZUSAVRXCQC-UGUGCUNYSA-N
MW509.58 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate (PubChem CID 59575598) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate
PubChem CID59575598
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Nametert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1
InChIInChI=1S/C27H32FN5O4/c1-5-18-6-9-21(15-29)32(18)25(35)23(31-26(36)37-27(2,3)4)17-12-19-7-8-20(13-17)33(19)24(34)16-10-11-30-22(28)14-16/h1,10-11,14,17-21,23H,6-9,12-13H2,2-4H3,(H,31,36)/t17?,18-,19?,20?,21-,23-/m0/s1
InChIKeyCPTTZUSAVRXCQC-UGUGCUNYSA-N
XLogP3.01
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate (CID 59575598) is tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate is C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is CPTTZUSAVRXCQC-UGUGCUNYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-5-18-6-9-21(15-29)32(18)25(35)23(31-26(36)37-27(2,3)4)17-12-19-7-8-20(13-17)33(19)24(34)16-10-11-30-22(28)14-16/h1,10-11,14,17-21,23H,6-9,12-13H2,2-4H3,(H,31,36)/t17?,18-,19?,20?,21-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 3.01, 4 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-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59575598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).