tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C28H35N3O4 — CID 143526580

IUPACtert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)c(C2=CC=CCC2)n1-c1ccccc1
InChIInChI=1S/C28H35N3O4/c1-20-17-24(25(21-11-7-5-8-12-21)31(20)22-13-9-6-10-14-22)26(33)30-16-15-29(18-23(30)19-32)27(34)35-28(2,3)4/h5-7,9-11,13-14,17,23,32H,8,12,15-16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyKKWDICUXEXSJTE-QHCPKHFHSA-N
MW477.61 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 143526580) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID143526580
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nametert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)c(C2=CC=CCC2)n1-c1ccccc1
InChIInChI=1S/C28H35N3O4/c1-20-17-24(25(21-11-7-5-8-12-21)31(20)22-13-9-6-10-14-22)26(33)30-16-15-29(18-23(30)19-32)27(34)35-28(2,3)4/h5-7,9-11,13-14,17,23,32H,8,12,15-16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyKKWDICUXEXSJTE-QHCPKHFHSA-N
XLogP4.57
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate
CID 59324961
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 59325024
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 69267424
(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68664986
2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid
CID 143526882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 143526580) is tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)c(C2=CC=CCC2)n1-c1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is KKWDICUXEXSJTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-20-17-24(25(21-11-7-5-8-12-21)31(20)22-13-9-6-10-14-22)26(33)30-16-15-29(18-23(30)19-32)27(34)35-28(2,3)4/h5-7,9-11,13-14,17,23,32H,8,12,15-16,18-19H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 143526580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).