trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate

C34H43FN2O6 — CID 156634034

IUPACtrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1
InChIKeyNYBTUGBVPGCKOP-KYRJCYJHSA-N
MW594.72 g/mol
LogP7.74
Rot. Bonds3

About trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate (PubChem CID 156634034) has the molecular formula C34H43FN2O6 and a molecular weight of 594.72 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
PubChem CID156634034
Molecular FormulaC34H43FN2O6
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Nametrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1
InChIKeyNYBTUGBVPGCKOP-KYRJCYJHSA-N
XLogP7.74
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate
CID 156551911
trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
CID 156633893
trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
CID 166652545
Tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
CID 175101236
3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate
CID 118393514
tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129064952
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-(2-oxopropyl)-3-phenyl-2-pyridinyl]carbamate
CID 134432804
Ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
CID 140861929
ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate
CID 140861950
trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate
CID 156633858
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate
CID 162785717
tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 165121957

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate (CID 156634034) is trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The InChIKey is NYBTUGBVPGCKOP-KYRJCYJHSA-N. The full InChI is InChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate has a molecular weight of 594.72 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 156634034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).