tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid

C12H23FN2O2 — CID 170313052

IUPACtert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(CCCF)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)10-5-8-14(9-10)7-4-6-13/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOVRPVBBHVJYUGS-JTQLQIEISA-N
MW246.33 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 170313052) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid
PubChem CID170313052
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Nametert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(CCCF)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)10-5-8-14(9-10)7-4-6-13/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOVRPVBBHVJYUGS-JTQLQIEISA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
CID 87400889
tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 67128784
6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid
CID 63165554
tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
CID 67854468
tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555
tert-butyl N-[(S)-[1-(3-fluoropropyl)pyrrolidin-3-yl]-silylmethyl]carbamate
CID 174024713
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid
CID 63165425
tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
CID 66787733
tert-butyl-(1-cyclobutylpiperidin-4-yl)carbamic acid
CID 66868621
(3S,4S)-1-(5-fluoropentyl)-3-methylpiperidin-4-ol
CID 124862124
[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl] carbamate
CID 175486162
1-(4-aminobutyl)-N,N-dimethylpyrrolidin-3-amine
CID 63166062

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid (CID 170313052) is tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(CCCF)C1.
What is the InChIKey of tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is OVRPVBBHVJYUGS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)15(11(16)17)10-5-8-14(9-10)7-4-6-13/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 246.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 170313052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).