(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine

C12H25FN2 — CID 126627823

IUPAC(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine
SMILESCC(C)(C)C1[C@H](N)[C@@H](F)CN1C(C)(C)C
InChIInChI=1S/C12H25FN2/c1-11(2,3)10-9(14)8(13)7-15(10)12(4,5)6/h8-10H,7,14H2,1-6H3/t8-,9+,10?/m0/s1
InChIKeyLWZJPHLHZGTHTI-QIIDTADFSA-N
MW216.34 g/mol
LogP2.18
Rot. Bonds

About (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine

(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine (PubChem CID 126627823) has the molecular formula C12H25FN2 and a molecular weight of 216.34 g/mol. Its IUPAC name is (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine
PubChem CID126627823
Molecular FormulaC12H25FN2
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Name(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine
SMILESCC(C)(C)C1[C@H](N)[C@@H](F)CN1C(C)(C)C
InChIInChI=1S/C12H25FN2/c1-11(2,3)10-9(14)8(13)7-15(10)12(4,5)6/h8-10H,7,14H2,1-6H3/t8-,9+,10?/m0/s1
InChIKeyLWZJPHLHZGTHTI-QIIDTADFSA-N
XLogP2.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 89649274
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CID 124167868
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CID 126627827
CID 126627827

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine?
The IUPAC name of (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine (CID 126627823) is (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine is CC(C)(C)C1[C@H](N)[C@@H](F)CN1C(C)(C)C.
What is the InChIKey of (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine?
The InChIKey is LWZJPHLHZGTHTI-QIIDTADFSA-N. The full InChI is InChI=1S/C12H25FN2/c1-11(2,3)10-9(14)8(13)7-15(10)12(4,5)6/h8-10H,7,14H2,1-6H3/t8-,9+,10?/m0/s1.
What are the key properties of (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine?
(3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine has a molecular weight of 216.34 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-amine is sourced from PubChem (CID 126627823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).