tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate

C16H29N3O3 — CID 11392788

IUPACtert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate
SMILESCOC[C@@H]1CCCN1N=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-10-7-13(8-11-18)17-19-9-5-6-14(19)12-21-4/h14H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyFKSJDASCXQPBSD-AWEZNQCLSA-N
MW311.43 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate

tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate (PubChem CID 11392788) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate
PubChem CID11392788
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate
SMILESCOC[C@@H]1CCCN1N=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-10-7-13(8-11-18)17-19-9-5-6-14(19)12-21-4/h14H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyFKSJDASCXQPBSD-AWEZNQCLSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 101088592
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-(methylhydrazinylidene)piperidine-1-carboxylate
CID 59463664
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrole-1-carboxylate
CID 10957814
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-imine
CID 11009150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate (CID 11392788) is tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate is COC[C@@H]1CCCN1N=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate?
The InChIKey is FKSJDASCXQPBSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-10-7-13(8-11-18)17-19-9-5-6-14(19)12-21-4/h14H,5-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopiperidine-1-carboxylate is sourced from PubChem (CID 11392788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).