ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate

C19H37N3O6 — CID 174709941

IUPACethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate
SMILESCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1.CCOC(N)=O
InChIInChI=1S/C16H30N2O4.C3H7NO2/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2;1-2-6-3(4)5/h11-12H,6-10,17H2,1-5H3,(H,18,20);2H2,1H3,(H2,4,5)
InChIKeyPSSIXVVUQVQEGF-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate

ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate (PubChem CID 174709941) has the molecular formula C19H37N3O6 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate.

Molecular Properties

Compound Nameethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate
PubChem CID174709941
Molecular FormulaC19H37N3O6
Molecular Weight403.52 g/mol
Exact Mass403.27
IUPAC Nameethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate
SMILESCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1.CCOC(N)=O
InChIInChI=1S/C16H30N2O4.C3H7NO2/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2;1-2-6-3(4)5/h11-12H,6-10,17H2,1-5H3,(H,18,20);2H2,1H3,(H2,4,5)
InChIKeyPSSIXVVUQVQEGF-UHFFFAOYSA-N
XLogP2.31
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate?
The IUPAC name of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate (CID 174709941) is ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate.
What is the SMILES notation for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate?
The canonical SMILES for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate is CCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1.CCOC(N)=O.
What is the InChIKey of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate?
The InChIKey is PSSIXVVUQVQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C3H7NO2/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2;1-2-6-3(4)5/h11-12H,6-10,17H2,1-5H3,(H,18,20);2H2,1H3,(H2,4,5).
What are the key properties of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate?
ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate has a molecular weight of 403.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate;ethyl carbamate is sourced from PubChem (CID 174709941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).