tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate

C18H27FN2O2 — CID 59239835

IUPACtert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CN2CC[C@H](F)C2)cc1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-10-8-14-4-6-15(7-5-14)12-21-11-9-16(19)13-21/h4-7,16H,8-13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyOYHWPCZGHOBLCW-INIZCTEOSA-N
MW322.42 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 59239835) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
PubChem CID59239835
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CN2CC[C@H](F)C2)cc1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-10-8-14-4-6-15(7-5-14)12-21-11-9-16(19)13-21/h4-7,16H,8-13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyOYHWPCZGHOBLCW-INIZCTEOSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
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tert-butyl N-[2-[4-[[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methoxy]phenyl]ethyl]carbamate
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tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
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CID 22337080
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate (CID 59239835) is tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(CN2CC[C@H](F)C2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate?
The InChIKey is OYHWPCZGHOBLCW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-10-8-14-4-6-15(7-5-14)12-21-11-9-16(19)13-21/h4-7,16H,8-13H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 322.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59239835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).