tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate

C23H31N3O5 — CID 57285820

IUPACtert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C23H31N3O5/c1-22(2,3)31-21(29)26-11-7-6-8-16(26)20(28)25-18-15-12-14(13-24)9-10-17(15)30-23(4,5)19(18)27/h9-10,12,16,18-19,27H,6-8,11H2,1-5H3,(H,25,28)
InChIKeyCTJDSSMNCPZOLZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 57285820) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID57285820
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C23H31N3O5/c1-22(2,3)31-21(29)26-11-7-6-8-16(26)20(28)25-18-15-12-14(13-24)9-10-17(15)30-23(4,5)19(18)27/h9-10,12,16,18-19,27H,6-8,11H2,1-5H3,(H,25,28)
InChIKeyCTJDSSMNCPZOLZ-UHFFFAOYSA-N
XLogP3.04
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-N-tert-butyl-2-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-1,2-dicarboxamide
CID 159013444
(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 160640481
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
CID 73355742
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate (CID 57285820) is tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O.
What is the InChIKey of tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is CTJDSSMNCPZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-22(2,3)31-21(29)26-11-7-6-8-16(26)20(28)25-18-15-12-14(13-24)9-10-17(15)30-23(4,5)19(18)27/h9-10,12,16,18-19,27H,6-8,11H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 57285820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).