ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate

C14H16BrNO4 — CID 11878107

IUPACethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
SMILESCCOC(=O)NC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C14H16BrNO4/c1-2-18-11(17)16-12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)19-3-4-20-14/h5-10H,2-4H2,1H3,(H,16,17)/t5?,6-,7+,8+,9-,10?,12?,13?
InChIKeyMPHRYCFTYHKDSR-OOZWNVLFSA-N
MW342.19 g/mol
LogP1.11
Rot. Bonds2

About ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate

ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate (PubChem CID 11878107) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
PubChem CID11878107
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Nameethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
SMILESCCOC(=O)NC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C14H16BrNO4/c1-2-18-11(17)16-12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)19-3-4-20-14/h5-10H,2-4H2,1H3,(H,16,17)/t5?,6-,7+,8+,9-,10?,12?,13?
InChIKeyMPHRYCFTYHKDSR-OOZWNVLFSA-N
XLogP1.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate with MolForge

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Related Compounds

ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
CID 90482652
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
CID 124836858
CID 124836858
CID 98480064
CID 98480064
ethyl N-[1-(2-bromoacetyl)cyclopropyl]carbamate
CID 104701385
ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
CID 21296434
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
methyl 1-(ethoxycarbonylamino)-2,2-dimethylcyclopropane-1-carboxylate
CID 10081997
ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
ethyl N-methylcarbamate;formaldehyde
CID 160650405

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate?
The IUPAC name of ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate (CID 11878107) is ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate.
What is the SMILES notation for ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate?
The canonical SMILES for ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate is CCOC(=O)NC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2.
What is the InChIKey of ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate?
The InChIKey is MPHRYCFTYHKDSR-OOZWNVLFSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-18-11(17)16-12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)19-3-4-20-14/h5-10H,2-4H2,1H3,(H,16,17)/t5?,6-,7+,8+,9-,10?,12?,13?.
What are the key properties of ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate?
ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate has a molecular weight of 342.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate is sourced from PubChem (CID 11878107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).