(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate

C26H28FN3O5 — CID 160640481

IUPAC(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)C2CCCCN2C(=O)OCc2cccc(F)c2)[C@@H]1O
InChIInChI=1S/C26H28FN3O5/c1-26(2)23(31)22(19-13-16(14-28)9-10-21(19)35-26)29-24(32)20-8-3-4-11-30(20)25(33)34-15-17-6-5-7-18(27)12-17/h5-7,9-10,12-13,20,22-23,31H,3-4,8,11,15H2,1-2H3,(H,29,32)/t20?,22-,23+/m1/s1
InChIKeyRJCLWPAOXHBNFK-LQKDOSGMSA-N
MW481.52 g/mol
LogP3.58
Rot. Bonds4

About (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate

(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 160640481) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID160640481
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)C2CCCCN2C(=O)OCc2cccc(F)c2)[C@@H]1O
InChIInChI=1S/C26H28FN3O5/c1-26(2)23(31)22(19-13-16(14-28)9-10-21(19)35-26)29-24(32)20-8-3-4-11-30(20)25(33)34-15-17-6-5-7-18(27)12-17/h5-7,9-10,12-13,20,22-23,31H,3-4,8,11,15H2,1-2H3,(H,29,32)/t20?,22-,23+/m1/s1
InChIKeyRJCLWPAOXHBNFK-LQKDOSGMSA-N
XLogP3.58
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 57285820
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
benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67901107
benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 162058670
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
CID 67796783
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate (CID 160640481) is (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)C2CCCCN2C(=O)OCc2cccc(F)c2)[C@@H]1O.
What is the InChIKey of (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RJCLWPAOXHBNFK-LQKDOSGMSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-26(2)23(31)22(19-13-16(14-28)9-10-21(19)35-26)29-24(32)20-8-3-4-11-30(20)25(33)34-15-17-6-5-7-18(27)12-17/h5-7,9-10,12-13,20,22-23,31H,3-4,8,11,15H2,1-2H3,(H,29,32)/t20?,22-,23+/m1/s1.
What are the key properties of (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate?
(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 160640481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).