1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate

C19H33NO6 — CID 142650702

IUPAC1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(N)[C@@H](OC(CC)CC)[C@@H](O)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H33NO6/c1-7-11(8-2)25-16-14(20)12(17(22)24-9-3)10-13(15(16)21)18(23)26-19(4,5)6/h11,13,15-16,21H,7-10,20H2,1-6H3/t13-,15-,16+/m0/s1
InChIKeyIMTVMLJJHHTHQV-CWRNSKLLSA-N
MW371.47 g/mol
LogP2.06
Rot. Bonds7

About 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate (PubChem CID 142650702) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate
PubChem CID142650702
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(N)[C@@H](OC(CC)CC)[C@@H](O)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H33NO6/c1-7-11(8-2)25-16-14(20)12(17(22)24-9-3)10-13(15(16)21)18(23)26-19(4,5)6/h11,13,15-16,21H,7-10,20H2,1-6H3/t13-,15-,16+/m0/s1
InChIKeyIMTVMLJJHHTHQV-CWRNSKLLSA-N
XLogP2.06
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141378603
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
ethyl (1R,5R,6R)-7-tert-butyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134990133
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
ethyl 2-amino-3-propan-2-yloxycyclopentene-1-carboxylate
CID 139604542
tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
CID 139889594
ethyl 2-amino-3-(2-methylpropoxy)cyclopentene-1-carboxylate
CID 139604554
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate (CID 142650702) is 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(N)[C@@H](OC(CC)CC)[C@@H](O)[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is IMTVMLJJHHTHQV-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H33NO6/c1-7-11(8-2)25-16-14(20)12(17(22)24-9-3)10-13(15(16)21)18(23)26-19(4,5)6/h11,13,15-16,21H,7-10,20H2,1-6H3/t13-,15-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 371.47 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (1S,5R,6S)-4-amino-6-hydroxy-5-pentan-3-yloxycyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 142650702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).