ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate

C19H34N2O6 — CID 70286784

IUPACditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC1OC(CC2(CN)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)O1
InChIInChI=1S/C19H34N2O6/c1-12-24-14(25-12)9-19(10-20)8-13(15(22)26-17(2,3)4)21(11-19)16(23)27-18(5,6)7/h12-14H,8-11,20H2,1-7H3/t12?,13-,14?,19?/m0/s1
InChIKeyGRZAWMQIWOMRIM-NWRIMCLESA-N
MW386.49 g/mol
LogP2.39
Rot. Bonds4

About ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 70286784) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID70286784
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Nameditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC1OC(CC2(CN)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)O1
InChIInChI=1S/C19H34N2O6/c1-12-24-14(25-12)9-19(10-20)8-13(15(22)26-17(2,3)4)21(11-19)16(23)27-18(5,6)7/h12-14H,8-11,20H2,1-7H3/t12?,13-,14?,19?/m0/s1
InChIKeyGRZAWMQIWOMRIM-NWRIMCLESA-N
XLogP2.39
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
ditert-butyl 3-carbamoyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7,8-dicarboxylate
CID 123844401
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 123726934
tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 124704153
lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate (CID 70286784) is ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate is CC1OC(CC2(CN)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C2)O1.
What is the InChIKey of ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is GRZAWMQIWOMRIM-NWRIMCLESA-N. The full InChI is InChI=1S/C19H34N2O6/c1-12-24-14(25-12)9-19(10-20)8-13(15(22)26-17(2,3)4)21(11-19)16(23)27-18(5,6)7/h12-14H,8-11,20H2,1-7H3/t12?,13-,14?,19?/m0/s1.
What are the key properties of ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70286784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).