tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate

C22H34N2O3 — CID 156809802

IUPACtert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\CC[C@H](O)CCc1ccccc1)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)24-15-7-10-19(24)16-18(23)12-14-20(25)13-11-17-8-5-4-6-9-17/h4-6,8-9,19-20,23,25H,7,10-16H2,1-3H3/b23-18+/t19?,20-/m1/s1
InChIKeySVBTYVVKEHIMHP-CAIHRAGCSA-N
MW374.53 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate (PubChem CID 156809802) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate
PubChem CID156809802
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\CC[C@H](O)CCc1ccccc1)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)24-15-7-10-19(24)16-18(23)12-14-20(25)13-11-17-8-5-4-6-9-17/h4-6,8-9,19-20,23,25H,7,10-16H2,1-3H3/b23-18+/t19?,20-/m1/s1
InChIKeySVBTYVVKEHIMHP-CAIHRAGCSA-N
XLogP4.57
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
CID 10860962
(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl-3-hydroxy-pyrrolidine
CID 15395694
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
tert-butyl 2-[(1S,2S)-2-amino-3-(3-fluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 57486701
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 57486728
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate
CID 57486729
(2R,4S)-tert-butyl 2-((1S,2S)-2-amino-1-hydroxy-3-phenylpropyl)-4-fluoropyrrolidine-1-carboxylate
CID 57838125
tert-butyl (2R)-2-[(1S,2S)-2-amino-3-(3-fluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 66697714
tert-butyl (2R)-2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68181408
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 68181501
Tert-butyl 2-(2-amino-1-hydroxy-3-phenylpropyl)-3-fluoropyrrolidine-1-carboxylate
CID 68814429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate (CID 156809802) is tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate is [H]/N=C(\CC[C@H](O)CCc1ccccc1)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate?
The InChIKey is SVBTYVVKEHIMHP-CAIHRAGCSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)24-15-7-10-19(24)16-18(23)12-14-20(25)13-11-17-8-5-4-6-9-17/h4-6,8-9,19-20,23,25H,7,10-16H2,1-3H3/b23-18+/t19?,20-/m1/s1.
What are the key properties of tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5R)-5-hydroxy-2-imino-7-phenylheptyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156809802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).