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

C18H32N2O5 — CID 67406207

IUPACtert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC(N)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-11-5-6-14(20)15(19)24-13-9-7-12(8-10-13)16(21)23-4/h12-15H,5-11,19H2,1-4H3/t12?,13?,14-,15?/m0/s1
InChIKeyCNQSZSARBVYHLX-YFXXHVASSA-N
MW356.46 g/mol
LogP2.42
Rot. Bonds4

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

tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 67406207) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID67406207
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nametert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC(N)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-11-5-6-14(20)15(19)24-13-9-7-12(8-10-13)16(21)23-4/h12-15H,5-11,19H2,1-4H3/t12?,13?,14-,15?/m0/s1
InChIKeyCNQSZSARBVYHLX-YFXXHVASSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66592251
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 162411056
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 67406207) is tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC(N)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CNQSZSARBVYHLX-YFXXHVASSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-18(2,3)25-17(22)20-11-5-6-14(20)15(19)24-13-9-7-12(8-10-13)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)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67406207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).