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

C21H23N3O4 — CID 10571886

IUPACethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate
SMILESCCOC(=O)NN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C21H23N3O4/c1-4-27-20(26)23-24(15-8-6-5-7-9-15)18-16-12-14(13-22)10-11-17(16)28-21(2,3)19(18)25/h5-12,18-19,25H,4H2,1-3H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyLVRIGXGKVZETGN-RBUKOAKNSA-N
MW381.43 g/mol
LogP3.30
Rot. Bonds4

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

ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate (PubChem CID 10571886) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate.

Molecular Properties

Compound Nameethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate
PubChem CID10571886
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate
SMILESCCOC(=O)NN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C21H23N3O4/c1-4-27-20(26)23-24(15-8-6-5-7-9-15)18-16-12-14(13-22)10-11-17(16)28-21(2,3)19(18)25/h5-12,18-19,25H,4H2,1-3H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyLVRIGXGKVZETGN-RBUKOAKNSA-N
XLogP3.30
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate?
The IUPAC name of ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate (CID 10571886) is ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate.
What is the SMILES notation for ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate?
The canonical SMILES for ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate is CCOC(=O)NN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate?
The InChIKey is LVRIGXGKVZETGN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-27-20(26)23-24(15-8-6-5-7-9-15)18-16-12-14(13-22)10-11-17(16)28-21(2,3)19(18)25/h5-12,18-19,25H,4H2,1-3H3,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate?
ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate is sourced from PubChem (CID 10571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).