tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate

C19H28N2O5 — CID 59026132

IUPACtert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-11-15(16(12-21)24-4)10-20-17(22)25-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyDEDSLTIASJVSST-JKSUJKDBSA-N
MW364.44 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate (PubChem CID 59026132) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
PubChem CID59026132
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-11-15(16(12-21)24-4)10-20-17(22)25-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyDEDSLTIASJVSST-JKSUJKDBSA-N
XLogP2.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (2R,3aR,6aR)-2-(phenylmethoxycarbonylaminomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 97111035
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 158913523
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate (CID 59026132) is tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is DEDSLTIASJVSST-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-11-15(16(12-21)24-4)10-20-17(22)25-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59026132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).