tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate

C27H32N4O4 — CID 90194448

IUPACtert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-15-7-8-19(16-30)31-17-22(23(24(31)28)25(29)32)18-11-13-21(14-12-18)34-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16,28H2,1-3H3,(H2,29,32)
InChIKeyMBHBLTPPZIWNRY-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 90194448) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID90194448
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-15-7-8-19(16-30)31-17-22(23(24(31)28)25(29)32)18-11-13-21(14-12-18)34-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16,28H2,1-3H3,(H2,29,32)
InChIKeyMBHBLTPPZIWNRY-UHFFFAOYSA-N
XLogP5.20
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
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
tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-ethylpyrrol-1-yl]piperidine-1-carboxylate
CID 159103333
tert-butyl (3R)-3-[3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-2-(phenylmethoxymethyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 146188651
tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 175297581
tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160916178
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
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-phenylpiperidine-1-carboxylate
CID 57440165
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 90194448) is tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is MBHBLTPPZIWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-27(2,3)35-26(33)30-15-7-8-19(16-30)31-17-22(23(24(31)28)25(29)32)18-11-13-21(14-12-18)34-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16,28H2,1-3H3,(H2,29,32).
What are the key properties of tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90194448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).