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Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate

C19H29FN2O2 — CID 139444275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
SMILESCN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)21-16-10-9-14(12-17(16)22(4)5)13-7-6-8-15(20)11-13/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,21,23)/t14-,16-,17-/m0/s1
InChIKeyRFFVIDOIQQGQIV-XIRDDKMYSA-N
MW336.45 g/mol
LogP3.92
Rot. Bonds3

About Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate

Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate (PubChem CID 139444275) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
PubChem CID139444275
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
SMILESCN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)21-16-10-9-14(12-17(16)22(4)5)13-7-6-8-15(20)11-13/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,21,23)/t14-,16-,17-/m0/s1
InChIKeyRFFVIDOIQQGQIV-XIRDDKMYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate?
The IUPAC name of Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate (CID 139444275) is tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate.
What is the SMILES notation for Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate?
The canonical SMILES for Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate is CN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate?
The InChIKey is RFFVIDOIQQGQIV-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)21-16-10-9-14(12-17(16)22(4)5)13-7-6-8-15(20)11-13/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,21,23)/t14-,16-,17-/m0/s1.
What are the key properties of Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate?
Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate has a molecular weight of 336.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate is sourced from PubChem (CID 139444275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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