ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H28N4O3 — CID 70693977

IUPACethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)NC1CC1)C2
InChIInChI=1S/C16H28N4O3/c1-2-23-16(22)20-13-5-6-14(20)10-12(9-13)17-7-8-18-15(21)19-11-3-4-11/h11-14,17H,2-10H2,1H3,(H2,18,19,21)/t12?,13-,14+
InChIKeyNJKOCLANXSUZGE-AGUYFDCRSA-N
MW324.43 g/mol
LogP1.19
Rot. Bonds6

About ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70693977) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70693977
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nameethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)NC1CC1)C2
InChIInChI=1S/C16H28N4O3/c1-2-23-16(22)20-13-5-6-14(20)10-12(9-13)17-7-8-18-15(21)19-11-3-4-11/h11-14,17H,2-10H2,1H3,(H2,18,19,21)/t12?,13-,14+
InChIKeyNJKOCLANXSUZGE-AGUYFDCRSA-N
XLogP1.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70693977) is ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)NC1CC1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NJKOCLANXSUZGE-AGUYFDCRSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-2-23-16(22)20-13-5-6-14(20)10-12(9-13)17-7-8-18-15(21)19-11-3-4-11/h11-14,17H,2-10H2,1H3,(H2,18,19,21)/t12?,13-,14+.
What are the key properties of ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70693977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).