tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate

C21H30N2O3 — CID 68757541

IUPACtert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCCC1(CC)c2cc(C#N)ccc2C[C@H](OC)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O3/c1-7-21(8-2)16-11-14(13-22)9-10-15(16)12-17(25-6)18(21)23-19(24)26-20(3,4)5/h9-11,17-18H,7-8,12H2,1-6H3,(H,23,24)/t17-,18?/m0/s1
InChIKeyOAFNHZWWQXJETE-ZENAZSQFSA-N
MW358.48 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate

tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate (PubChem CID 68757541) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate
PubChem CID68757541
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCCC1(CC)c2cc(C#N)ccc2C[C@H](OC)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O3/c1-7-21(8-2)16-11-14(13-22)9-10-15(16)12-17(25-6)18(21)23-19(24)26-20(3,4)5/h9-11,17-18H,7-8,12H2,1-6H3,(H,23,24)/t17-,18?/m0/s1
InChIKeyOAFNHZWWQXJETE-ZENAZSQFSA-N
XLogP4.08
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate (CID 68757541) is tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate is CCC1(CC)c2cc(C#N)ccc2C[C@H](OC)C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The InChIKey is OAFNHZWWQXJETE-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-7-21(8-2)16-11-14(13-22)9-10-15(16)12-17(25-6)18(21)23-19(24)26-20(3,4)5/h9-11,17-18H,7-8,12H2,1-6H3,(H,23,24)/t17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-cyano-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 68757541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).