tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate

C33H41F2N3O4 — CID 159103333

IUPACtert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(C(=O)NC(C)(C)C)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H41F2N3O4/c1-8-27-28(30(39)36-32(2,3)4)24(20-38(27)22-11-10-18-37(19-22)31(40)42-33(5,6)7)21-14-16-23(17-15-21)41-29-25(34)12-9-13-26(29)35/h9,12-17,20,22H,8,10-11,18-19H2,1-7H3,(H,36,39)/t22-/m1/s1
InChIKeyWMQDRRFDUVSXSH-JOCHJYFZSA-N
MW581.70 g/mol
LogP7.89
Rot. Bonds6

About tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 159103333) has the molecular formula C33H41F2N3O4 and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
PubChem CID159103333
Molecular FormulaC33H41F2N3O4
Molecular Weight581.70 g/mol
Exact Mass581.31
IUPAC Nametert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(C(=O)NC(C)(C)C)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H41F2N3O4/c1-8-27-28(30(39)36-32(2,3)4)24(20-38(27)22-11-10-18-37(19-22)31(40)42-33(5,6)7)21-14-16-23(17-15-21)41-29-25(34)12-9-13-26(29)35/h9,12-17,20,22H,8,10-11,18-19H2,1-7H3,(H,36,39)/t22-/m1/s1
InChIKeyWMQDRRFDUVSXSH-JOCHJYFZSA-N
XLogP7.89
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 146188651
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
CID 146188654
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid
CID 147391582
tert-butyl (3R)-3-[3-[4-(2,6-difluorophenoxy)phenyl]-4,6-dioxofuro[3,4-b]pyrrol-1-yl]pyrrolidine-1-carboxylate;4-[4-(2,6-difluorophenoxy)phenyl]-3-methoxycarbonyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid;dimethyl 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2,3-dicarboxylate
CID 159965659
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384
3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
CID 175106063
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate (CID 159103333) is tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate is CCc1c(C(=O)NC(C)(C)C)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is WMQDRRFDUVSXSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H41F2N3O4/c1-8-27-28(30(39)36-32(2,3)4)24(20-38(27)22-11-10-18-37(19-22)31(40)42-33(5,6)7)21-14-16-23(17-15-21)41-29-25(34)12-9-13-26(29)35/h9,12-17,20,22H,8,10-11,18-19H2,1-7H3,(H,36,39)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159103333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).