tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate

C12H21NO5 — CID 10515423

IUPACtert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C=O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-6-5-10(9(13)7-14)17-8-16-4/h7,9-10H,5-6,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyFQCPFPNRSZCUOM-UWVGGRQHSA-N
MW259.30 g/mol
LogP1.18
Rot. Bonds4

About tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 10515423) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID10515423
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C=O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-6-5-10(9(13)7-14)17-8-16-4/h7,9-10H,5-6,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyFQCPFPNRSZCUOM-UWVGGRQHSA-N
XLogP1.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 118193061
1,1-Dimethylethyl (3aS,4S,6aR)-4-formyltetrahydro-2,2-dimethyl-5H-1,3-dioxolo(4,5-c)pyrrole-5-carboxylate
CID 15019747
tert-butyl (4S)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969812
tert-butyl (3aR,4R,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 12156265
tert-butyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 12156428
tert-butyl (2S,4S)-2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303480
N-t-butoxycarbonyl-cis-4-methoxy-L-prolinal
CID 58984973
tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate
CID 59926653
tert-butyl (2S,3R)-2-formyl-3-hydroxypyrrolidine-1-carboxylate
CID 59926969
Tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753521
tert-butyl (2S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 88271655
tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate
CID 88958822

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate (CID 10515423) is tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate is COCO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C=O.
What is the InChIKey of tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is FQCPFPNRSZCUOM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-6-5-10(9(13)7-14)17-8-16-4/h7,9-10H,5-6,8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-formyl-3-(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10515423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).