tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C21H23Cl2IN2O2 — CID 142014635

IUPACtert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(I)c(N)cc21
InChIInChI=1S/C21H23Cl2IN2O2/c1-21(2,3)28-20(27)26-19-7-5-12(11-4-6-15(22)16(23)8-11)13-9-17(24)18(25)10-14(13)19/h4,6,8-10,12,19H,5,7,25H2,1-3H3,(H,26,27)/t12-,19?/m0/s1
InChIKeyWMGNTQXYWHULBE-HSLMYDHPSA-N
MW533.24 g/mol
LogP6.67
Rot. Bonds2

About tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 142014635) has the molecular formula C21H23Cl2IN2O2 and a molecular weight of 533.24 g/mol. Its IUPAC name is tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID142014635
Molecular FormulaC21H23Cl2IN2O2
Molecular Weight533.24 g/mol
Exact Mass532.02
IUPAC Nametert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(I)c(N)cc21
InChIInChI=1S/C21H23Cl2IN2O2/c1-21(2,3)28-20(27)26-19-7-5-12(11-4-6-15(22)16(23)8-11)13-9-17(24)18(25)10-14(13)19/h4,6,8-10,12,19H,5,7,25H2,1-3H3,(H,26,27)/t12-,19?/m0/s1
InChIKeyWMGNTQXYWHULBE-HSLMYDHPSA-N
XLogP6.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-2-yl]ethyl]carbamate
CID 66808904
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503
tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 59143916
ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 57290632
methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59143820
tert-butyl N-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)carbamate
CID 83763376
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
CID 58129644

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 142014635) is tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)NC1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(I)c(N)cc21.
What is the InChIKey of tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is WMGNTQXYWHULBE-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H23Cl2IN2O2/c1-21(2,3)28-20(27)26-19-7-5-12(11-4-6-15(22)16(23)8-11)13-9-17(24)18(25)10-14(13)19/h4,6,8-10,12,19H,5,7,25H2,1-3H3,(H,26,27)/t12-,19?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 533.24 g/mol, XLogP of 6.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-7-amino-4-(3,4-dichlorophenyl)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 142014635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).