tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate

C19H29FN2O2 — CID 172836651

IUPACtert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22(12-7-11-20)17-10-13-21(15-17)14-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyWFUSUDFIDMVUJE-KRWDZBQOSA-N
MW336.45 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate (PubChem CID 172836651) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
PubChem CID172836651
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22(12-7-11-20)17-10-13-21(15-17)14-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyWFUSUDFIDMVUJE-KRWDZBQOSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tritert-butyl 11-[[4-[[4,8,11-tris(tert-butoxycarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 471516
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
[2-Fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609727
US10030020, Example 63
CID 132114831
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745
Cambridge id 5432181
CID 783754
tert-Butyl 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
CID 103645810
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl (2-aminoethyl)(benzyl)carbamate
CID 2760958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate (CID 172836651) is tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The InChIKey is WFUSUDFIDMVUJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22(12-7-11-20)17-10-13-21(15-17)14-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate has a molecular weight of 336.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 172836651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).