tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate

C16H28N2O3 — CID 86628130

IUPACtert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC23CCC(CC2)O3)C1
InChIInChI=1S/C16H28N2O3/c1-15(2,3)21-14(19)17-12-6-9-18(10-12)11-16-7-4-13(20-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,17,19)/t12-,13?,16?/m1/s1
InChIKeyPXIIMDVLSYDPAY-VEAWUBTESA-N
MW296.41 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate (PubChem CID 86628130) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate
PubChem CID86628130
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC23CCC(CC2)O3)C1
InChIInChI=1S/C16H28N2O3/c1-15(2,3)21-14(19)17-12-6-9-18(10-12)11-16-7-4-13(20-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,17,19)/t12-,13?,16?/m1/s1
InChIKeyPXIIMDVLSYDPAY-VEAWUBTESA-N
XLogP2.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
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ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
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tert-butyl N-[1-(2-methylpropyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
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tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
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tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 86662008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate (CID 86628130) is tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(CC23CCC(CC2)O3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PXIIMDVLSYDPAY-VEAWUBTESA-N. The full InChI is InChI=1S/C16H28N2O3/c1-15(2,3)21-14(19)17-12-6-9-18(10-12)11-16-7-4-13(20-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,17,19)/t12-,13?,16?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86628130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).