ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate

C21H23N3O4 — CID 10385178

IUPACethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H23N3O4/c1-4-27-20(26)24-16-8-6-5-7-15(16)23-18-14-11-13(12-22)9-10-17(14)28-21(2,3)19(18)25/h5-11,18-19,23,25H,4H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyDBKHOJVQWFQLPY-MOPGFXCFSA-N
MW381.43 g/mol
LogP3.81
Rot. Bonds4

About ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate

ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate (PubChem CID 10385178) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
PubChem CID10385178
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H23N3O4/c1-4-27-20(26)24-16-8-6-5-7-15(16)23-18-14-11-13(12-22)9-10-17(14)28-21(2,3)19(18)25/h5-11,18-19,23,25H,4H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyDBKHOJVQWFQLPY-MOPGFXCFSA-N
XLogP3.81
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate
CID 67869531
3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14798425

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate (CID 10385178) is ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate is CCOC(=O)Nc1ccccc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate?
The InChIKey is DBKHOJVQWFQLPY-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-27-20(26)24-16-8-6-5-7-15(16)23-18-14-11-13(12-22)9-10-17(14)28-21(2,3)19(18)25/h5-11,18-19,23,25H,4H2,1-3H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate?
ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 10385178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).