ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

C16H28N2O4 — CID 11868331

IUPACethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@@H]1NC(=O)OCC)C2(C)C
InChIInChI=1S/C16H28N2O4/c1-6-21-13(19)17-11-10-8-9-16(5,15(10,3)4)12(11)18-14(20)22-7-2/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-,16+/m1/s1
InChIKeyQLDRUUOHQNVXRC-QHSOUUPTSA-N
MW312.41 g/mol
LogP2.67
Rot. Bonds4

About ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 11868331) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID11868331
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@@H]1NC(=O)OCC)C2(C)C
InChIInChI=1S/C16H28N2O4/c1-6-21-13(19)17-11-10-8-9-16(5,15(10,3)4)12(11)18-14(20)22-7-2/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-,16+/m1/s1
InChIKeyQLDRUUOHQNVXRC-QHSOUUPTSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
[(1R,2R,3R,4R)-3-(carbamoylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100805855
N-[(1R,2R,3R,4R)-3-benzamido-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 100805840
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
ethyl N-[(1S,5R,6R)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 58960889
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate
CID 12792764
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 18389898
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623
ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 91390552
ethyl N-(3-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 23543652

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 11868331) is ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is CCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@@H]1NC(=O)OCC)C2(C)C.
What is the InChIKey of ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is QLDRUUOHQNVXRC-QHSOUUPTSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-6-21-13(19)17-11-10-8-9-16(5,15(10,3)4)12(11)18-14(20)22-7-2/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-,16+/m1/s1.
What are the key properties of ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 312.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 11868331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).