[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid

C11H21FN2O2 — CID 67035463

IUPAC[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](N)C[C@@H]1F
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyCEJMRVDZJRPFEP-CIUDSAMLSA-N
MW232.30 g/mol
LogP1.98
Rot. Bonds1

About [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid

[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid (PubChem CID 67035463) has the molecular formula C11H21FN2O2 and a molecular weight of 232.30 g/mol. Its IUPAC name is [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
PubChem CID67035463
Molecular FormulaC11H21FN2O2
Molecular Weight232.30 g/mol
Exact Mass232.16
IUPAC Name[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](N)C[C@@H]1F
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyCEJMRVDZJRPFEP-CIUDSAMLSA-N
XLogP1.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-(tert-butylamino)-3-fluoropiperidine-1-carboxylic acid
CID 67003509
[(1R,2R,4R)-4-amino-2-fluorocyclopentyl]-tert-butylcarbamic acid
CID 67034982
tert-butyl-[(3S,4S)-4-fluoropiperidin-3-yl]carbamic acid
CID 67045320
Tert-butyl-(4-fluoropiperidin-3-yl)carbamic acid
CID 67045321
tert-butyl-[(3R,4R)-4-fluoropiperidin-3-yl]carbamic acid
CID 67045322
[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122906
[(1R,2R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122911
[(1S,2R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122972
[(1R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67350151
[(1R,2S)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67351759
(4-Amino-2-fluorocyclohexyl)-tert-butylcarbamic acid
CID 67955447
[(1R,2S,4R)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid
CID 67955448

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid (CID 67035463) is [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CC[C@H](N)C[C@@H]1F.
What is the InChIKey of [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
The InChIKey is CEJMRVDZJRPFEP-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H21FN2O2/c1-11(2,3)14(10(15)16)9-5-4-7(13)6-8(9)12/h7-9H,4-6,13H2,1-3H3,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid?
[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid has a molecular weight of 232.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-amino-2-fluorocyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67035463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).