tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate

C27H35F2NO4 — CID 118653733

IUPACtert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C27H35F2NO4/c1-26(2,3)34-25(32)22-5-4-6-30(22)24(31)19-10-21(29)23(11-20(19)28)33-15-27-12-16-7-17(13-27)9-18(8-16)14-27/h10-11,16-18,22H,4-9,12-15H2,1-3H3/t16?,17?,18?,22-,27?/m0/s1
InChIKeyDAVXSRNMQFPDGC-IBMZFAAVSA-N
MW475.58 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 118653733) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 g/mol. Its IUPAC name is tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
PubChem CID118653733
Molecular FormulaC27H35F2NO4
Molecular Weight475.58 g/mol
Exact Mass475.25
IUPAC Nametert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C27H35F2NO4/c1-26(2,3)34-25(32)22-5-4-6-30(22)24(31)19-10-21(29)23(11-20(19)28)33-15-27-12-16-7-17(13-27)9-18(8-16)14-27/h10-11,16-18,22H,4-9,12-15H2,1-3H3/t16?,17?,18?,22-,27?/m0/s1
InChIKeyDAVXSRNMQFPDGC-IBMZFAAVSA-N
XLogP5.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 138699698
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 118649084
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118649153
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 118653931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate (CID 118653733) is tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is DAVXSRNMQFPDGC-IBMZFAAVSA-N. The full InChI is InChI=1S/C27H35F2NO4/c1-26(2,3)34-25(32)22-5-4-6-30(22)24(31)19-10-21(29)23(11-20(19)28)33-15-27-12-16-7-17(13-27)9-18(8-16)14-27/h10-11,16-18,22H,4-9,12-15H2,1-3H3/t16?,17?,18?,22-,27?/m0/s1.
What are the key properties of tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118653733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).