tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate

C12H24N2O3 — CID 122163615

IUPACtert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate
SMILESCCO[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-16-10-8-13-6-9(10)7-14-11(15)17-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyGNORXHTXMBLWJX-VHSXEESVSA-N
MW244.33 g/mol
LogP1.14
Rot. Bonds4

About tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate (PubChem CID 122163615) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate
PubChem CID122163615
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate
SMILESCCO[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-16-10-8-13-6-9(10)7-14-11(15)17-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyGNORXHTXMBLWJX-VHSXEESVSA-N
XLogP1.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-((pyrrolidin-3-yl)methyl)carbamate
CID 4250767
4-Boc-aminomethyl-3-hydroxy-1-N-Boc-pyrrolidine
CID 4532904
tert-Butyl (2-morpholin-2-ylethyl)carbamate
CID 25219056
tert-butyl N-[(1,4-oxazepan-2-yl)methyl]carbamate
CID 121553023
5-(Propan-2-yl)-1,3-oxazolidin-2-one
CID 299153
(S)-3-N-Boc-aminomethyl pyrrolidine
CID 1519426
(R)-3-N-Boc-Aminomethyl pyrrolidine
CID 1519427
Tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 10584835
rac-tert-butyl N-[(3R,4S)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069970
rac-tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069971
Tert-butyl 6-oxa-2,9-diazaspiro(4.5)decane-9-carboxylate
CID 23548219
3-(Boc(aminomethyl))-3-hydroxypyrrolidine
CID 53716102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate (CID 122163615) is tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate is CCO[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate?
The InChIKey is GNORXHTXMBLWJX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-16-10-8-13-6-9(10)7-14-11(15)17-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate has a molecular weight of 244.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 122163615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).