tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate

C25H30N2O4 — CID 73349682

IUPACtert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C25H30N2O4/c1-24(2,3)31-23(29)19(14-16-9-7-6-8-10-16)27-21-18-13-17(15-26)11-12-20(18)30-25(4,5)22(21)28/h6-13,19,21-22,27-28H,14H2,1-5H3/t19?,21-,22+/m1/s1
InChIKeyMOYJDVLMCUPZOS-WXPBMIAQSA-N
MW422.53 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate

tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate (PubChem CID 73349682) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate
PubChem CID73349682
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C25H30N2O4/c1-24(2,3)31-23(29)19(14-16-9-7-6-8-10-16)27-21-18-13-17(15-26)11-12-20(18)30-25(4,5)22(21)28/h6-13,19,21-22,27-28H,14H2,1-5H3/t19?,21-,22+/m1/s1
InChIKeyMOYJDVLMCUPZOS-WXPBMIAQSA-N
XLogP3.67
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-((3S,4R)-6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N-(phenylmethoxy)acetamide
CID 6918184
3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthalenyl)ethyl]-amino}-2-hydroxypropyl)oxy]phenyl}propanoic Acid
CID 24769038
(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-Trien-5-One
CID 71581444
(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-Trien-5-One
CID 71598542
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 10359892
6-cyano-3,4-dihydro-2,2-dimethyl-trans-4-(2-oxo-1-piperidinyl)-2H-benzo[b]pyran-3-ol
CID 13151176
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 15632435
(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10738369
(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one
CID 71726572
1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 10043539
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide
CID 10449666
(3R-trans)-[(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)phenylamino]acetic acid, ethyl ester
CID 10738551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate (CID 73349682) is tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate?
The InChIKey is MOYJDVLMCUPZOS-WXPBMIAQSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-24(2,3)31-23(29)19(14-16-9-7-6-8-10-16)27-21-18-13-17(15-26)11-12-20(18)30-25(4,5)22(21)28/h6-13,19,21-22,27-28H,14H2,1-5H3/t19?,21-,22+/m1/s1.
What are the key properties of tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate?
tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate has a molecular weight of 422.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 73349682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).