tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C18H32N2O5 — CID 58778520

IUPACtert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-10-13(19)9-14(20)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15H,5-11,19H2,1-4H3/t12?,13-,14-,15?/m0/s1
InChIKeyFKJHLIPBHRVMQJ-GQKFXUNGSA-N
MW356.46 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58778520) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID58778520
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nametert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-10-13(19)9-14(20)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15H,5-11,19H2,1-4H3/t12?,13-,14-,15?/m0/s1
InChIKeyFKJHLIPBHRVMQJ-GQKFXUNGSA-N
XLogP2.07
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 69333230
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
methyl 4-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778865
1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 58778520) is tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is FKJHLIPBHRVMQJ-GQKFXUNGSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-10-13(19)9-14(20)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15H,5-11,19H2,1-4H3/t12?,13-,14-,15?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).