benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C22H28N2O3 — CID 70789614

IUPACbenzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](C(C)C)N2
InChIInChI=1S/C22H28N2O3/c1-14(2)20-15(3)21(18-12-17(26-4)10-11-19(18)23-20)24-22(25)27-13-16-8-6-5-7-9-16/h5-12,14-15,20-21,23H,13H2,1-4H3,(H,24,25)/t15-,20-,21+/m1/s1
InChIKeyFVDDMUCFJWZERA-LPTQZCDUSA-N
MW368.48 g/mol
LogP4.75
Rot. Bonds5

About benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 70789614) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID70789614
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namebenzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](C(C)C)N2
InChIInChI=1S/C22H28N2O3/c1-14(2)20-15(3)21(18-12-17(26-4)10-11-19(18)23-20)24-22(25)27-13-16-8-6-5-7-9-16/h5-12,14-15,20-21,23H,13H2,1-4H3,(H,24,25)/t15-,20-,21+/m1/s1
InChIKeyFVDDMUCFJWZERA-LPTQZCDUSA-N
XLogP4.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 70789614) is benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](C(C)C)N2.
What is the InChIKey of benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is FVDDMUCFJWZERA-LPTQZCDUSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)20-15(3)21(18-12-17(26-4)10-11-19(18)23-20)24-22(25)27-13-16-8-6-5-7-9-16/h5-12,14-15,20-21,23H,13H2,1-4H3,(H,24,25)/t15-,20-,21+/m1/s1.
What are the key properties of benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 70789614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).