tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

C17H25NO3 — CID 80997744

IUPACtert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1cccc(CN2CCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)15-9-6-10-18(15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyNCVLAINZBUKBNG-HNNXBMFYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 80997744) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID80997744
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1cccc(CN2CCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)15-9-6-10-18(15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyNCVLAINZBUKBNG-HNNXBMFYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 154748125
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 80997744) is tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is COc1cccc(CN2CCC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is NCVLAINZBUKBNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(19)15-9-6-10-18(15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80997744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).